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Flexible polarization rotation at the ferroelectric/metal interface as a seed for domain nucleation (2018)

Xian-Kui Wei, Yurong Yang, Leo J. McGilly, Ludwig Feigl, Rafal E. Dunin-Borkowski, Chun-Lin Jia, Laurent Bellaiche, and Nava Setter

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-07-28

Description: Author(s): Xian-Kui Wei, Yurong Yang, Leo J. McGilly, Ludwig Feigl, Rafal E. Dunin-Borkowski, Chun-Lin Jia, Laurent Bellaiche, and Nava Setter The absence of a realistic polarization screening scenario at the pivotal ferroelectric-metal interface impedes the widespread application of low-dimensional ferroelectric heterostructures. Employing quantitative atom-resolved (scanning) transmission electron microscopy and first-principles calculat... [Phys. Rev. B 98, 020102(R)] Published Fri Jul 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Electrodynamics of ferroelectric films with negative capacitance (2018)

I. Luk'yanchuk, A. Sené, and V. M. Vinokur

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-07-28

Description: Author(s): I. Luk'yanchuk, A. Sené, and V. M. Vinokur We construct a theory of the electrodynamic response of ferroelectric thin films containing periodic domain textures (PDTs) with 180 ∘ polarization-oriented domains. We demonstrate that a depolarization field induced by PDTs gives rise to the negative capacitance of the ferroelectric film. We derive ... [Phys. Rev. B 98, 024107] Published Fri Jul 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Unraveling the structure and bonding evolution of the newly discovered iron oxide ${\mathrm{FeO}}_{2}$ (2018)

Cheng Lu, Maximilian Amsler, and Changfeng Chen

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-07

Description: Author(s): Cheng Lu, Maximilian Amsler, and Changfeng Chen Recently reported synthesis of FeO 2 at high pressure has stimulated great interest in exploring this new iron oxide and elucidating its properties. Here, we present a systematic computational study of crystal structure, chemical bonding, and sound velocity of FeO 2 in a wide range of pressure. Our re... [Phys. Rev. B 98, 054102] Published Mon Aug 06, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Acoustic anomalous reflectors based on diffraction grating engineering (2018)

Daniel Torrent

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-07

Description: Author(s): Daniel Torrent We present an efficient method for the design of anomalous reflectors for acoustic waves. The approach is based on the fact that the anomalous reflector is actually a diffraction grating in which the amplitude of all the modes is negligible except for the one traveling towards the desired direction.... [Phys. Rev. B 98, 060101(R)] Published Mon Aug 06, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Role of local structural distortion in driving ferroelectricity in ${\mathrm{GdCrO}}_{3}$ (2018)

Sudipta Mahana, U. Manju, Pronoy Nandi, Edmund Welter, K. R. Priolkar, and D. Topwal

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-06-27

Description: Author(s): Sudipta Mahana, U. Manju, Pronoy Nandi, Edmund Welter, K. R. Priolkar, and D. Topwal Temperature-dependent synchrotron x-ray diffraction and extended x-ray absorption fine structure (EXAFS) studies were performed to understand the role of structural characteristics in driving the magnetoelectric multiferroic properties of GdCrO 3 . The results suggest that the distortion in the struct... [Phys. Rev. B 97, 224107] Published Tue Jun 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Coupling between acoustic and soft transverse optical phonons leads to negative thermal expansion of GeTe near the ferroelectric phase transition (2018)

Đorđe Dangić, Aoife R. Murphy, Éamonn D. Murray, Stephen Fahy, and Ivana Savić

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-06-27

Description: Author(s): Đorđe Dangić, Aoife R. Murphy, Éamonn D. Murray, Stephen Fahy, and Ivana Savić GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at ∼ 600 – 700 K. We present a first-principles approach to calculate the thermal expansion of GeTe in the rhombohedral phase up to the Curie tempera... [Phys. Rev. B 97, 224106] Published Tue Jun 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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High electromechanical response in the non morphotropic phase boundary piezoelectric system $\mathrm{PbTi}{\mathrm{O}}_{3}−\mathrm{Bi}({\mathrm{Zr}}_{1/2}{\mathrm{Ni}}_{1/2}){\mathrm{O}}_{3}$ (2018)

Rishikesh Pandey, Bastola Narayan, Dipak Kumar Khatua, Shekhar Tyagi, Ali Mostaed, Mulualem Abebe, Vasant Sathe, Ian M. Reaney, and Rajeev Ranjan

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-06-28

Description: Author(s): Rishikesh Pandey, Bastola Narayan, Dipak Kumar Khatua, Shekhar Tyagi, Ali Mostaed, Mulualem Abebe, Vasant Sathe, Ian M. Reaney, and Rajeev Ranjan There is a general perception that a large piezoelectric response in ferroelectric solid solutions requires a morphotropic/polymorphic phase boundary (MPB/PPB), i.e., a composition driven interferroelectric instability. This correlation has received theoretical support from models which emphasize fi... [Phys. Rev. B 97, 224109] Published Wed Jun 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Heterogeneity governs diameter-dependent toughness and strength in SiC nanowires (2018)

Fazle Elahi, Ling Ma, and Zubaer M. Hossain

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-28

Description: Author(s): Fazle Elahi, Ling Ma, and Zubaer M. Hossain Using a combination of density functional theory and molecular dynamics simulations, this paper reveals the atomistic origin of diameter-dependent extreme mechanical behavior of [111] 3C-SiC nanowires obtained from an energy-based framework. Our results suggest that heterogeneity in atomic stress an... [Phys. Rev. B 98, 174111] Published Tue Nov 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Thermal fluctuations of dislocations reveal the interplay between their core energy and long-range elasticity (2018)

Pierre-Antoine Geslin and David Rodney

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-30

Description: Author(s): Pierre-Antoine Geslin and David Rodney Equilibrium fluctuations of dislocations are central to the plastic response of metals and alloys because they control the attempt frequency of thermally activated events. We analyze here atomic-scale simulations of thermally vibrating dislocations with the help of an analytical model and show that ... [Phys. Rev. B 98, 174115] Published Thu Nov 29, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Relaxation and domain formation in incommensurate two-dimensional heterostructures (2018)

Stephen Carr, Daniel Massatt, Steven B. Torrisi, Paul Cazeaux, Mitchell Luskin, and Efthimios Kaxiras

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-06

Description: Author(s): Stephen Carr, Daniel Massatt, Steven B. Torrisi, Paul Cazeaux, Mitchell Luskin, and Efthimios Kaxiras We introduce configuration space as a natural representation for calculating the mechanical relaxation patterns of incommensurate two-dimensional (2D) bilayers. The approach can be applied to a wide variety of 2D materials through the use of a continuum model in combination with a generalized stacki... [Phys. Rev. B 98, 224102] Published Wed Dec 05, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Orientational phase transition in methane-intercalated fullerite ${\mathrm{C}}_{60}$ (2018)

E. V. Skokan, Yu. M. Shulga, and S. I. Troyanov

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-08

Description: Author(s): E. V. Skokan, Yu. M. Shulga, and S. I. Troyanov The known first-order orientational phase transition in pure C 60 occurs at 260 K and is accompanied by the change from face-centered cubic ( F m 3 m ) to simple cubic unit cell ( P a 3 ¯ ) . While C 60 molecules rotate freely above 260 K, they are fixed in inversion centers below 260 K. The phase transition in ... [Phys. Rev. B 98, 214106] Published Fri Dec 07, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Electronic and mechanical properties of few-layer borophene (2018)

Hongxia Zhong, Kaixiang Huang, Guodong Yu, and Shengjun Yuan

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-08

Description: Author(s): Hongxia Zhong, Kaixiang Huang, Guodong Yu, and Shengjun Yuan We report first-principles calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene ... [Phys. Rev. B 98, 054104] Published Tue Aug 07, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgO (2018)

Al-Moatasem El-Sayed, Matthew B. Watkins, Tibor Grasser, and Alexander L. Shluger

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-17

Description: Author(s): Al-Moatasem El-Sayed, Matthew B. Watkins, Tibor Grasser, and Alexander L. Shluger Dielectric layers composed of metal oxides are routinely subjected to external electric fields during the course of normal operation of electronic devices. Many phenomenological theories suggest that electric fields strongly affect the properties and mobilities of defects in oxide films and can even... [Phys. Rev. B 98, 064102] Published Thu Aug 16, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Intrinsic dynamics of the electric-field-induced phase switching in antiferroelectric ${\mathrm{PbZrO}}_{3}$ ultrathin films (2018)

Z. G. Fthenakis and I. Ponomareva

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-22

Description: Author(s): Z. G. Fthenakis and I. Ponomareva Antiferroelectric ultrathin PbZrO 3 films can exhibit both ferroelectric and antiferroelectric behavior depending on the thickness. We use first-principles-based nanoscopic simulations to investigate the intrinsic high-frequency dynamics of the electric-field-induced phase switching in such films whi... [Phys. Rev. B 98, 054107] Published Tue Aug 21, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Long-lived photoinduced response observed under extreme photoexcitation densities in a one-dimensional Peierls insulator (2018)

Johanna W. Wolfson, Samuel W. Teitelbaum, Taeho Shin, Ikufumi Katayama, Taro Kawano, Jun Takeda, and Keith A. Nelson

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-28

Description: Author(s): Johanna W. Wolfson, Samuel W. Teitelbaum, Taeho Shin, Ikufumi Katayama, Taro Kawano, Jun Takeda, and Keith A. Nelson One-dimensional metal-halide compounds provide model systems to investigate the manner in which coupling between elementary degrees of freedom—here, electronic and vibrational—result in instabilities that give rise to both chemical and structural rearrangements. Here, we employ “single-shot” pump-pr... [Phys. Rev. B 98, 054111] Published Mon Aug 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles (2018)

Davide Gambino and Björn Alling

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-31

Description: Author(s): Davide Gambino and Björn Alling The first-principles calculation of many material properties, in particular related to defects and disorder, starts with the relaxation of the atomic positions of the system under investigation. This procedure is routine for nonmagnetic and magnetically ordered materials. However, when it comes to m... [Phys. Rev. B 98, 064105] Published Thu Aug 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Ferroelectricity induced by oxygen vacancies in relaxors with perovskite structure (2018)

Maya D. Glinchuk, Eugene A. Eliseev, Guorong Li, Jiangtao Zeng, Sergei V. Kalinin, and Anna N. Morozovska

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-05

Description: Author(s): Maya D. Glinchuk, Eugene A. Eliseev, Guorong Li, Jiangtao Zeng, Sergei V. Kalinin, and Anna N. Morozovska The influence of oxygen vacancies on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. We focused on the PZN-PLZT relaxor, where an earlier experimental investigation of the influence of oxygen vacancies on the polar propert... [Phys. Rev. B 98, 094102] Published Tue Sep 04, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Quantum-fluctuation-stabilized orthorhombic ferroelectric ground state in lead-free piezoelectric $(\mathrm{Ba},\mathrm{Ca})(\mathrm{Zr},\mathrm{Ti}){\mathrm{O}}_{3}$ (2018)

Alireza Akbarzadeh, Kumar Brajesh, Yousra Nahas, Naveen Kumar, Sergei Prokhorenko, Diptikanta Swain, Sergey Prosandeev, Raymond Walter, Igor Kornev, Jorge Íñiguez, Brahim Dkhil, Rajeev Ranjan, and L. Bellaiche

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-05

Description: Author(s): Alireza Akbarzadeh, Kumar Brajesh, Yousra Nahas, Naveen Kumar, Sergei Prokhorenko, Diptikanta Swain, Sergey Prosandeev, Raymond Walter, Igor Kornev, Jorge Íñiguez, Brahim Dkhil, Rajeev Ranjan, and L. Bellaiche We numerically investigate the phase diagram of the giant-piezoelectric ( 1 − x ) Ba ( Zr 0.2 Ti 0.8 ) O 3 − x ( Ba 0.7 Ca 0.3 ) TiO 3 system, treating the ions either as classical objects (via classical Monte Carlo or CMC simulations) or quantum mechanically (via path-integral quantum Monte Carlo or PI-QMC simulations). ... [Phys. Rev. B 98, 104101] Published Tue Sep 04, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Striking isotope effect on the metallization phase lines of liquid hydrogen and deuterium (2018)

Mohamed Zaghoo, Rachel J. Husband, and Isaac F. Silvera

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-05

Description: Author(s): Mohamed Zaghoo, Rachel J. Husband, and Isaac F. Silvera Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The importance of nucleon motions or ion dynamics can be studied by comparing the metallization phase lines of the dissociative insulator-metal transitions of hydrogen and deuterium. We use static comp... [Phys. Rev. B 98, 104102] Published Tue Sep 04, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Energetics and kinetics of vacancy defects in $4H$-SiC (2018)

Rodrick Kuate Defo, Xingyu Zhang, David Bracher, Gunn Kim, Evelyn Hu, and Efthimios Kaxiras

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-05

Description: Author(s): Rodrick Kuate Defo, Xingyu Zhang, David Bracher, Gunn Kim, Evelyn Hu, and Efthimios Kaxiras Defect engineering in wide-gap semiconductors is important in controlling the performance of single-photon emitter devices. The effective incorporation of defects depends strongly on the ability to control their formation and location, as well as to mitigate attendant damage to the material. In this... [Phys. Rev. B 98, 104103] Published Tue Sep 04, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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First-order structural transition and pressure-induced lattice/phonon anomalies in ${\mathrm{Sr}}_{2}{\mathrm{IrO}}_{4}$ (2018)

K. Samanta, F. M. Ardito, N. M. Souza-Neto, and E. Granado

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-05

Description: Author(s): K. Samanta, F. M. Ardito, N. M. Souza-Neto, and E. Granado Two intriguing unresolved issues of iridate physics are the avoided metallization under applied pressure of undoped Sr 2 IrO 4 and related materials, and the apparent absence of superconductivity under electron doping despite the similarity of the fermiology of these materials with respect to cuprates.... [Phys. Rev. B 98, 094101] Published Tue Sep 04, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Phase diagram of oxygen at extreme pressure and temperature conditions: An ab initio study (2018)

Beatriz H. Cogollo-Olivo, Sananda Biswas, Sandro Scandolo, and Javier A. Montoya

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-07

Description: Author(s): Beatriz H. Cogollo-Olivo, Sananda Biswas, Sandro Scandolo, and Javier A. Montoya The phase diagram of solid oxygen at terapascal pressures and several thousand Kelvin has been studied with ab initio density functional theory within the quasiharmonic approximation for the vibrational free energy. Our work extends previous theoretical studies done at zero temperature and shows tha... [Phys. Rev. B 98, 094103] Published Thu Sep 06, 2018

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Reply to “Comment on ‘Synthesis and properties of selenium trihydride at high pressures’ ” (2018)

Xiao Zhang, Wan Xu, Yu Wang, Shuqing Jiang, Federico A. Gorelli, Eran Greenberg, Vitali B. Prakapenka, and Alexander F. Goncharov

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-12

Description: Author(s): Xiao Zhang, Wan Xu, Yu Wang, Shuqing Jiang, Federico A. Gorelli, Eran Greenberg, Vitali B. Prakapenka, and Alexander F. Goncharov The Comment of Pace et al. [ Phys. Rev. B 98 , 106101 (2018) ] claims that structural analysis and nomenclature of Zhang et al. [Zhang, Xu, Wang, Jiang, Gorelli, Greenberg, Prakapenka, and Goncharov, Phys. Rev. B 97 , 064107 (2018) ] are incorrect, that this compound is not metallic at high pressures and... [Phys. Rev. B 98, 106102] Published Tue Sep 11, 2018

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Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals (2018)

Xiang-Guo Li, Chongze Hu, Chi Chen, Zhi Deng, Jian Luo, and Shyue Ping Ong

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-12

Description: Author(s): Xiang-Guo Li, Chongze Hu, Chi Chen, Zhi Deng, Jian Luo, and Shyue Ping Ong In recent years, efficient interatomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, for translation, rotation, permutation of homonuclear atoms, among others. In t... [Phys. Rev. B 98, 094104] Published Tue Sep 11, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Comment on “Synthesis and properties of selenium trihydride at high pressures” (2018)

Edward J. Pace, Jack Binns, Phillip Dalladay-Simpson, Ross T. Howie, and Miriam Peña Alvarez

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-12

Description: Author(s): Edward J. Pace, Jack Binns, Phillip Dalladay-Simpson, Ross T. Howie, and Miriam Peña Alvarez A recent article by Zhang et al. [ Phys. Rev. B 97 , 064107 (2018) ] claimed the high-pressure synthesis and metallization of H 3 Se , or selenium trihydride, at 23 GPa and 203 K. Here, we demonstrate that the synthesised compound is not H 3 Se but the previously reported, and already well characterized, ( H ... [Phys. Rev. B 98, 106101] Published Tue Sep 11, 2018

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Optical gap and optically active intragap defects in cubic BN (2018)

Anna Tararan, Stefano di Sabatino, Matteo Gatti, Takashi Taniguchi, Kenji Watanabe, Lucia Reining, Luiz H. G. Tizei, Mathieu Kociak, and Alberto Zobelli

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-18

Description: Author(s): Anna Tararan, Stefano di Sabatino, Matteo Gatti, Takashi Taniguchi, Kenji Watanabe, Lucia Reining, Luiz H. G. Tizei, Mathieu Kociak, and Alberto Zobelli Studies on the optical properties of cubic BN are generally hindered by the very high density of crystal defects. Thus, the precise value of its optical gap is still debated, with large discrepancies between reported theoretical and experimental estimated values. Here, the authors address open questions of the cubic BN optics by employing high spatially resolved spectroscopy techniques to the highest-quality samples available and combining these observations with state-of-the-art quasiparticle calculations. [Phys. Rev. B 98, 094106] Published Mon Sep 17, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Computational discovery of a new rhombohedral diamond phase (2018)

Zhen-Zhen Li, Jian-Tao Wang, Hiroshi Mizuseki, and Changfeng Chen

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-18

Description: Author(s): Zhen-Zhen Li, Jian-Tao Wang, Hiroshi Mizuseki, and Changfeng Chen We identify by first-principles calculations a new diamond phase in R 3 ¯ c ( D 3 d 6 ) symmetry, which has a 16-atom rhombohedral primitive cell, thus termed R16 carbon. This rhombohedral diamond comprises a characteristic all- s p 3 six-membered-ring bonding network, and it is energetically more stable than ... [Phys. Rev. B 98, 094107] Published Mon Sep 17, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Size and temperature transferability of direct and local deep neural networks for atomic forces (2018)

Natalia Kuritz, Goren Gordon, and Amir Natan

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-21

Description: Author(s): Natalia Kuritz, Goren Gordon, and Amir Natan A direct and local deep learning (DL) model for atomic forces is presented. We demonstrate the model performance in bulk aluminum, sodium, and silicon and show that its errors are comparable to those found in state-of-the-art machine learning and DL models. We then analyze the model's performance as... [Phys. Rev. B 98, 094109] Published Thu Sep 20, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Large enhancement of magnetic-field-induced strain in two-phase ferromagnetic nanodispersions (2018)

Ye-Chuan Xu, Liwang Liu, Fengde D. Ma, Jian Wang, and Wei-Feng Rao

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-21

Description: Author(s): Ye-Chuan Xu, Liwang Liu, Fengde D. Ma, Jian Wang, and Wei-Feng Rao A phase-field model is implemented to investigate the microstructure formation and evolution of ferromagnetic alloys consisting of ferromagnetic nanoprecipitates of low-symmetry phase coherently embedded into a ferromagnetic cubic matrix. It is shown that the nanodispersions produced at the early st... [Phys. Rev. B 98, 094110] Published Thu Sep 20, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Pressure-induced structural modulations in coesite (2018)

Ye Wu, Hanyu Liu, Haijun Huang, Yingwei Fei, Xiaolei Feng, and Simon A. T. Redfern

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-21

Description: Author(s): Ye Wu, Hanyu Liu, Haijun Huang, Yingwei Fei, Xiaolei Feng, and Simon A. T. Redfern Silica phases, Si O 2 , have attracted significant attention as important phases in the fields of condensed-matter physics, materials science, and (in view of their abundance in the Earth's crust) geoscience. Here, we experimentally and theoretically demonstrate that coesite undergoes structural modula... [Phys. Rev. B 98, 104106] Published Thu Sep 20, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Role of temperature and Coulomb correlation in the stabilization of the CsCl-type phase in FeS under pressure (2018)

Alexey O. Shorikov, Valery V. Roizen, Artem R. Oganov, and Vladimir I. Anisimov

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-26

Description: Author(s): Alexey O. Shorikov, Valery V. Roizen, Artem R. Oganov, and Vladimir I. Anisimov The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of the Earth and of terrestrial planets. Yet, there is a paradox about high-pressure stability of FeS: ab initio global optimization (at DFT level) predicts a P m m n ... [Phys. Rev. B 98, 094112] Published Tue Sep 25, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Bond ordering and phase transitions in ${\mathrm{Na}}_{2}{\mathrm{IrO}}_{3}$ under high pressure (2018)

Kaige Hu, Zhimou Zhou, Yi-Wen Wei, Chao-Kai Li, and Ji Feng

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-27

Description: Author(s): Kaige Hu, Zhimou Zhou, Yi-Wen Wei, Chao-Kai Li, and Ji Feng The Kitaev model of spin-1/2 on a honeycomb lattice supports degenerate topological ground states and may be useful in topological quantum computation. Na 2 IrO 3 with a honeycomb lattice of Ir ions has been extensively studied as a candidate for the realization of this model, due to the effective J eff ... [Phys. Rev. B 98, 100103(R)] Published Wed Sep 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Dynamics and superconductivity in compressed lanthanum superhydride (2018)

Hanyu Liu, Ivan I. Naumov, Zachary M. Geballe, Maddury Somayazulu, John S. Tse, and Russell J. Hemley

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-27

Description: Author(s): Hanyu Liu, Ivan I. Naumov, Zachary M. Geballe, Maddury Somayazulu, John S. Tse, and Russell J. Hemley Recent computational studies have predicted that rare-earth superhydrides are promising high-temperature superconductors. Of these phases having very high hydrogen content ( X H n , n 〉 6 , where X is the rare-earth atom) a cubic phase of lanthanum hydride, recently synthesized at 170 GPa and identified ... [Phys. Rev. B 98, 100102(R)] Published Wed Sep 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Electron trapping by neutral pristine ferroelectric domain walls in ${\mathrm{BiFeO}}_{3}$ (2018)

Sabine Körbel, Jirka Hlinka, and Stefano Sanvito

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-09-29

Description: Author(s): Sabine Körbel, Jirka Hlinka, and Stefano Sanvito First-principles calculations for pristine neutral ferroelectric domain walls in BiFeO 3 reveal that excess electrons are selectively trapped by the domain walls, while holes are only weakly attracted. Such trapped excess electrons may be responsible for the thermally activated electrical conductivit... [Phys. Rev. B 98, 100104(R)] Published Fri Sep 28, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the $\mathrm{Pb}Q(Q=\mathrm{S},\mathrm{Se},\mathrm{Te})$ system (2018)

Runze Yu, Emil S. Bozin, Milinda Abeykoon, Boris Sangiorgio, Nicola A. Spaldin, Christos D. Malliakas, Mercouri G. Kanatzidis, and Simon J. L. Billinge

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-13

Description: Author(s): Runze Yu, Emil S. Bozin, Milinda Abeykoon, Boris Sangiorgio, Nicola A. Spaldin, Christos D. Malliakas, Mercouri G. Kanatzidis, and Simon J. L. Billinge The temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and density functional theory (DFT) calculations. Observation of non-Gaussian PDF peaks at high temperature indicates the prese... [Phys. Rev. B 98, 144108] Published Fri Oct 12, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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R. Khachaturyan and Y. A. Genenko

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-16

Description: Author(s): R. Khachaturyan and Y. A. Genenko Electric depolarization fields have a great impact on the polarization-switching kinetics in ferroelectrics although they are often neglected in statistical considerations. Analysis of statistical distributions and correlations of polarization and electric field during the field-driven polarization ... [Phys. Rev. B 98, 134106] Published Mon Oct 15, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Elastic stability of $\mathrm{C}{\mathrm{O}}_{2}$ phase I under high temperature and pressure (2018)

Siyang Guo, Xiaoli Huang, Sergey N. Tkachev, Xinpeng Fu, Jung-fu Lin, Xinyang Li, Zhu Mao, Qiang Zhou, Fangfei Li, and Tian Cui

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-16

Description: Author(s): Siyang Guo, Xiaoli Huang, Sergey N. Tkachev, Xinpeng Fu, Jung-fu Lin, Xinyang Li, Zhu Mao, Qiang Zhou, Fangfei Li, and Tian Cui Carbon dioxide exhibits a richness of high-pressure polymorphs ranging from typical molecular solids to fully extended covalent solids, which, in turn, makes it a very appealing topic of fundamental research in condensed-matter physics and simultaneously provides valuable insights into the routes of... [Phys. Rev. B 98, 134107] Published Mon Oct 15, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Dispersion-corrected PBEsol exchange-correlation functional (2018)

Aleksandr V. Terentjev, Lucian A. Constantin, and J. M. Pitarke

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-18

Description: Author(s): Aleksandr V. Terentjev, Lucian A. Constantin, and J. M. Pitarke We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100 , 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87 , 041108 (2013) . By applying a density-gradient dependence in the expression of rVV10, we develop ... [Phys. Rev. B 98, 214108] Published Mon Dec 17, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Phase transition systematics in ${\mathrm{BiVO}}_{4}$ by means of high-pressure–high-temperature Raman experiments (2018)

J. Pellicer-Porres, D. Vázquez-Socorro, S. López-Moreno, A. Muñoz, P. Rodríguez-Hernández, D. Martínez-García, S. N. Achary, A. J. E. Rettie, and C. Buddie Mullins

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-18

Description: Author(s): J. Pellicer-Porres, D. Vázquez-Socorro, S. López-Moreno, A. Muñoz, P. Rodríguez-Hernández, D. Martínez-García, S. N. Achary, A. J. E. Rettie, and C. Buddie Mullins We report here high-pressure–high-temperature Raman experiments performed on BiVO 4 . We characterized the fergusonite and scheelite phases (powder and single crystal samples) and the zircon polymorph (nanopowder). The experimental results are supported by ab initio calculations, which, in addition, p... [Phys. Rev. B 98, 214109] Published Mon Dec 17, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Acoustic Weyl points in a square lattice (2018)

Ting-Gui Chen, Jun-Rui Jiao, Hong-Qing Dai, and De-Jie Yu

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-19

Description: Author(s): Ting-Gui Chen, Jun-Rui Jiao, Hong-Qing Dai, and De-Jie Yu We show that acoustic double Weyl points are observed in a square lattice by breaking inversion symmetry. We also show that the double Weyl points are protected by the C 4 rotation symmetry but are unaffected by translation symmetry along the z direction. When C 4 rotation symmetry is broken, the doub... [Phys. Rev. B 98, 214110] Published Tue Dec 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Energetics and electronic structure of native point defects in antiferromagnetic CrN (2018)

Tomas Rojas and Sergio E. Ulloa

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-20

Description: Author(s): Tomas Rojas and Sergio E. Ulloa We present a detailed analysis of the role of native point defects in the antiferromagnetic (AFM) phases of bulk chromium nitride (CrN). We perform first-principles calculations by using the local spin-density approximation, including local interaction effects ( LSDA + U ) , to study the two lowest energ... [Phys. Rev. B 98, 214111] Published Wed Dec 19, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Topological phase transition in LaAs under pressure (2018)

Shoaib Khalid, Fernando P. Sabino, and Anderson Janotti

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-20

Description: Author(s): Shoaib Khalid, Fernando P. Sabino, and Anderson Janotti Using density functional theory (DFT) calculations with the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06), we study the effects of hydrostatic pressure on the electronic properties of LaAs. We focus on the band crossing near the X point that can make LaAs a topological semimeta... [Phys. Rev. B 98, 220102(R)] Published Wed Dec 19, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Atomic-position independent descriptor for machine learning of material properties (2018)

Ankit Jain and Thomas Bligaard

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-21

Description: Author(s): Ankit Jain and Thomas Bligaard The high-throughput screening of periodic inorganic solids using machine learning methods requires atomic positions to encode structural and compositional details into appropriate material descriptors. These atomic positions are not available a priori for new materials, which severely limits explora... [Phys. Rev. B 98, 214112] Published Thu Dec 20, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Piezoelectric polar nanoregions and relaxation-coupled resonances in relaxor ferroelectrics (2018)

Ling Cai, Radha Pattnaik, Joel Lundeen, and Jean Toulouse

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-26

Description: Author(s): Ling Cai, Radha Pattnaik, Joel Lundeen, and Jean Toulouse It is a generally accepted fact that the unique dielectric properties of relaxor ferroelectrics are related to the formation of polar nanoregion (PNRs). Less well recognized is the corollary that, because they are polar and therefore lack inversion symmetry, PNRs are also piezoelectric at the nanosc... [Phys. Rev. B 98, 134113] Published Thu Oct 25, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Thermodynamic stability limit of the crystalline state from the Gibbs perspective (2018)

Kun Yin, Xiancai Lu, Huiqun Zhou, and Yicheng Sun

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-01

Description: Author(s): Kun Yin, Xiancai Lu, Huiqun Zhou, and Yicheng Sun Understanding the superheating of crystals may serve as essential information for unraveling the mechanisms of homogeneous melting. Superheated crystals have been observed in experiments for decades and have broad implications in nanoscale embedded devices; however, the full extent of the metastable... [Phys. Rev. B 98, 144113] Published Wed Oct 31, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Tuning the orbital-lattice fluctuations in the mixed spin-dimer system ${\mathrm{Ba}}_{3−\mathrm{x}}{\mathrm{Sr}}_{\mathrm{x}}{\mathrm{Cr}}_{2}{\mathrm{O}}_{8}$ (2018)

Alsu Gazizulina, Diana Lucia Quintero-Castro, Dirk Wulferding, Jeremie Teyssier, Karel Prokes, Fabiano Yokaichiya, and Andreas Schilling

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-01

Description: Author(s): Alsu Gazizulina, Diana Lucia Quintero-Castro, Dirk Wulferding, Jeremie Teyssier, Karel Prokes, Fabiano Yokaichiya, and Andreas Schilling In A 3 Cr 2 O 8 , where A = Sr or Ba, the Cr 5 + ions surrounded by oxygen ions in a tetrahedral coordination are Jahn-Teller active. The Jahn-Teller distortion leads to a structural transition and a related emergence of three twinned monoclinic domains below the structural phase transition. This transition... [Phys. Rev. B 98, 144115] Published Wed Oct 31, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Prediction of novel high-pressure ${\mathrm{H}}_{2}\mathrm{O}$-NaCl and carbon oxide compounds with a symmetry-driven structure search algorithm (2018)

Rustin Domingos, Kareemullah M. Shaik, and Burkhard Militzer

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-16

Description: Author(s): Rustin Domingos, Kareemullah M. Shaik, and Burkhard Militzer Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional theory (DFT) to predict novel crystal structures at high pr... [Phys. Rev. B 98, 174107] Published Thu Nov 15, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Boron oxides under pressure: Prediction of the hardest oxides (2018)

Huafeng Dong, Artem R. Oganov, Vadim V. Brazhkin, Qinggao Wang, Jin Zhang, M. Mahdi Davari Esfahani, Xiang-Feng Zhou, Fugen Wu, and Qiang Zhu

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-22

Description: Author(s): Huafeng Dong, Artem R. Oganov, Vadim V. Brazhkin, Qinggao Wang, Jin Zhang, M. Mahdi Davari Esfahani, Xiang-Feng Zhou, Fugen Wu, and Qiang Zhu We search for stable compounds of boron and oxygen at pressures from 0 to 500 GPa using the ab initio evolutionary algorithm uspex . Only two stable stoichiometries of boron oxides, namely, B 6 O and B 2 O 3 , are found to be stable, in good agreement with experiment. A hitherto unknown phase of B 6 O at amb... [Phys. Rev. B 98, 174109] Published Wed Nov 21, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Ultrafast dynamics of single-pulse femtosecond laser-induced periodic ripples on the surface of a gold film (2018)

Ke Cheng, Jukun Liu, Kaiqiang Cao, Long Chen, Yuchan Zhang, Qilin Jiang, Donghai Feng, Shian Zhang, Zhenrong Sun, and Tianqing Jia

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-29

Description: Author(s): Ke Cheng, Jukun Liu, Kaiqiang Cao, Long Chen, Yuchan Zhang, Qilin Jiang, Donghai Feng, Shian Zhang, Zhenrong Sun, and Tianqing Jia The ultrafast dynamics of periodic ripples are studied during their formation on the surface of a gold film with a prefabricated nanogroove. These transient ripples are induced by a single 800-nm, 50-fs laser pulse and are observed by a collinear pump-probe imaging method. When the laser polarizatio... [Phys. Rev. B 98, 184106] Published Wed Nov 28, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Spontaneous Frenkel pair formation in zirconium carbide (2018)

Thomas A. Mellan, Andrew I. Duff, and Michael W. Finnis

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-01

Description: Author(s): Thomas A. Mellan, Andrew I. Duff, and Michael W. Finnis With density functional theory we have performed molecular dynamics simulations of ZrC, which displayed spontaneous carbon Frenkel pair formation at a temperature of 3200 K , some 500° below the melting point. To understand this behavior, rarely seen in equilibrium simulations, we quenched and examine... [Phys. Rev. B 98, 174116] Published Fri Nov 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure (2018)

Elissaios Stavrou, Lin H. Yang, Per Söderlind, Daniel Aberg, Harry B. Radousky, Michael R. Armstrong, Jonathan L. Belof, Martin Kunz, Eran Greenberg, Vitali B. Prakapenka, and David A. Young

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-04

Description: Author(s): Elissaios Stavrou, Lin H. Yang, Per Söderlind, Daniel Aberg, Harry B. Radousky, Michael R. Armstrong, Jonathan L. Belof, Martin Kunz, Eran Greenberg, Vitali B. Prakapenka, and David A. Young We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular dynamics calculations support the existence of this phase transitio... [Phys. Rev. B 98, 220101(R)] Published Mon Dec 03, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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First-principles thermodynamic theory of Seebeck coefficients (2018)

Yi Wang, Yong-Jie Hu, Brandon Bocklund, Shun-Li Shang, Bi-Cheng Zhou, Zi-Kui Liu, and Long-Qing Chen

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-04

Description: Author(s): Yi Wang, Yong-Jie Hu, Brandon Bocklund, Shun-Li Shang, Bi-Cheng Zhou, Zi-Kui Liu, and Long-Qing Chen Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice versa, enabling the direct conversion of thermal and electric e... [Phys. Rev. B 98, 224101] Published Mon Dec 03, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Charge state switching of the divacancy defect in $4H$-SiC (2018)

Ariana Beste, De; Carlos E. Taylor, D. Andrew Golter, and Chih W. Lai

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-11

Description: Author(s): Ariana Beste, DeCarlos E. Taylor, D. Andrew Golter, and Chih W. Lai Optical charge state switching was previously observed in photoluminescence experiments for the divacancy defect in 4 H -SiC. The participating dark charge state could not be identified with certainty. We use constrained density-functional theory to investigate the mechanism of charge state conversion... [Phys. Rev. B 98, 214107] Published Mon Dec 10, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Defect sizing, separation, and substrate effects in ion-irradiated monolayer two-dimensional materials (2018)

Pierce Maguire, Daniel S. Fox, Yangbo Zhou, Qianjin Wang, Maria O'Brien, Jakub Jadwiszczak, Conor P. Cullen, John McManus, Samuel Bateman, Niall McEvoy, Georg S. Duesberg, and Hongzhou Zhang

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-19

Description: Author(s): Pierce Maguire, Daniel S. Fox, Yangbo Zhou, Qianjin Wang, Maria O'Brien, Jakub Jadwiszczak, Conor P. Cullen, John McManus, Samuel Bateman, Niall McEvoy, Georg S. Duesberg, and Hongzhou Zhang Precise and scalable defect engineering of two-dimensional (2D) nanomaterials is acutely sought after in contemporary materials science. Here, we present defect engineering in monolayer graphene and molybdenum disulfide ( MoS 2 ) by irradiation with noble gas ions at 30 keV. Two ion species of differen... [Phys. Rev. B 98, 134109] Published Thu Oct 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Ab initio investigation on the experimental observation of metallic hydrogen (2018)

Xiao-Wei Zhang, En-Ge Wang, and Xin-Zheng Li

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-20

Description: Author(s): Xiao-Wei Zhang, En-Ge Wang, and Xin-Zheng Li The optical spectra of hydrogen at ∼ 500 GPa were studied theoretically using a combination of ab initio methods. Among the four most competitive structures, i.e., C2/c-24, Cmca-12, Cmca-4, and I41/amd, only the atomic phase I41/amd can provide satisfactory interpretations of the recent experimental ... [Phys. Rev. B 98, 134110] Published Fri Oct 19, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Few-photon scattering and emission from low-dimensional quantum systems (2018)

Rahul Trivedi, Kevin Fischer, Shanshan Xu, Shanhui Fan, and Jelena Vuckovic

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-30

Description: Author(s): Rahul Trivedi, Kevin Fischer, Shanshan Xu, Shanhui Fan, and Jelena Vuckovic We show how to use the input-output formalism to compute the propagator for a low-dimensional quantum system coupled to an optical field under the rotating wave and Markovian approximation. The propagator for this coupled system is expressed in terms of the Green's functions of the low-dimensional s... [Phys. Rev. B 98, 144112] Published Mon Oct 29, 2018

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Lattice expansion and local lattice distortion in Nb- and La-doped $\mathrm{SrTi}{\mathrm{O}}_{3}$ single crystals investigated by x-ray diffraction and first-principles calculations (2018)

Shunsuke Kobayashi, Yuichi Ikuhara, and Teruyasu Mizoguchi

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-01

Description: Author(s): Shunsuke Kobayashi, Yuichi Ikuhara, and Teruyasu Mizoguchi Electron-doped SrTi O 3 (where the dopant can be Nb or La) has been widely investigated for both its fundamental interest in condensed matter physics and for industrial applications. Its electronic properties are closely related to the Ti-O bonding states in the SrTi O 3 crystal. To further develop and ... [Phys. Rev. B 98, 134114] Published Wed Oct 31, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Phase transition and electronic structure evolution of ${\mathrm{MoTe}}_{2}$ induced by W substitution (2018)

Wencan Jin, Theanne Schiros, Yi Lin, Junzhang Ma, Rui Lou, Zhongwei Dai, Jie-Xiang Yu, Daniel Rhodes, Jerzy T. Sadowski, Xiao Tong, Tian Qian, Makoto Hashimoto, Donghui Lu, Jerry I. Dadap, Shancai Wang, Elton J. G. Santos, Jiadong Zang, Karsten Pohl, Hong Ding, James Hone, Luis Balicas, Abhay N. Pasupathy, and Richard M. Osgood, Jr.

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-01

Description: Author(s): Wencan Jin, Theanne Schiros, Yi Lin, Junzhang Ma, Rui Lou, Zhongwei Dai, Jie-Xiang Yu, Daniel Rhodes, Jerzy T. Sadowski, Xiao Tong, Tian Qian, Makoto Hashimoto, Donghui Lu, Jerry I. Dadap, Shancai Wang, Elton J. G. Santos, Jiadong Zang, Karsten Pohl, Hong Ding, James Hone, Luis Balicas, Abhay N. Pasupathy, and Richard M. Osgood, Jr. The transition-metal dichalcogenide compounds MoTe 2 and WTe 2 are polymorphic with both semiconducting and metallic phases. The thermodynamically stable phase of WTe 2 at room temperature is orthorhombic and metallic and displays a wide range of interesting phenomena including type-II Weyl fermions, t... [Phys. Rev. B 98, 144114] Published Wed Oct 31, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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High-pressure spectroscopic investigation of multiferroic ${\mathrm{Ni}}_{3}{\mathrm{TeO}}_{6}$ (2018)

Kenneth R. O'Neal, Amanda J. Clune, Nathan C. Harms, Sang-Wook Cheong, Junjie Yang, Zhenxian Liu, Turan Birol, and Janice L. Musfeldt

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-02

Description: Author(s): Kenneth R. O'Neal, Amanda J. Clune, Nathan C. Harms, Sang-Wook Cheong, Junjie Yang, Zhenxian Liu, Turan Birol, and Janice L. Musfeldt Here, a combined experimental and theoretical investigation of the properties of Ni 3 TeO 6 under pressure reveals reduced compressibility near 4 GPa due to the unique behavior of one bond angle. This trend arises from a nearby cavity in the crystal structure that enhances tunability in this and other corrundumlike materials. Analysis of superexchange angles reveals enhanced antiferromagnetic interactions, in line with an increase in T N observed in magnetization. Magnetoelectric coupling likely enhances polarization under pressure. This work suggests that incorporating empty cavities into crystal structures provides a new route for control of multiferroic properties. [Phys. Rev. B 98, 184101] Published Thu Nov 01, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Effect of covalent bonding on the superconducting critical temperature of the H-S-Se system (2018)

Binbin Liu, Wenwen Cui, Jingming Shi, Li Zhu, Ju Chen, Shuyi Lin, Ruiming Su, Jiayu Ma, Kang Yang, Meiling Xu, Jian Hao, Artur P. Durajski, Jingshan Qi, Yanling Li, and Yinwei Li

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-02

Description: Author(s): Binbin Liu, Wenwen Cui, Jingming Shi, Li Zhu, Ju Chen, Shuyi Lin, Ruiming Su, Jiayu Ma, Kang Yang, Meiling Xu, Jian Hao, Artur P. Durajski, Jingshan Qi, Yanling Li, and Yinwei Li Hydrogen-rich materials have attracted great interest since the recent discovery of superconductivity at 203 K in highly compressed hydrogen sulfide. To probe the role of covalent bonding in determining the T c of hydrogen-related superconductors, we systematically studied the crystal structure and s... [Phys. Rev. B 98, 174101] Published Thu Nov 01, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Oxygen vacancies in the bulk and at neutral domain walls in hexagonal ${\mathrm{YMnO}}_{3}$ (2018)

Sandra H. Skjærvø, Didrik R. Småbråten, Nicola A. Spaldin, Thomas Tybell, and Sverre M. Selbach

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-09

Description: Author(s): Sandra H. Skjærvø, Didrik R. Småbråten, Nicola A. Spaldin, Thomas Tybell, and Sverre M. Selbach We use density functional calculations to investigate the accommodation and migration of oxygen vacancies in bulk hexagonal YMnO 3 , and to study interactions between neutral ferroelectric domain walls and oxygen vacancies. Our calculations show that oxygen vacancies in bulk YMnO 3 are more stable in t... [Phys. Rev. B 98, 184102] Published Thu Nov 08, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Sound velocity and equation of state in liquid cesium at high pressure and high temperature (2018)

Frédéric Decremps, Simon Ayrinhac, Michel Gauthier, Daniele Antonangeli, Marc Morand, Yiuri Garino, and Paraskevas Parisiades

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-13

Description: Author(s): Frédéric Decremps, Simon Ayrinhac, Michel Gauthier, Daniele Antonangeli, Marc Morand, Yiuri Garino, and Paraskevas Parisiades Liquid cesium (l-Cs) sound velocity at high densities was investigated along a 500-K isotherm using high-pressure picosecond acoustics measurements. At 2.0 GPa, the liquid sound velocity goes through a maximum versus pressure without any change on the reflectivity and interferometry acoustic signals... [Phys. Rev. B 98, 184103] Published Mon Nov 12, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Reply to “Comment on ‘High-pressure phases of group-II difluorides: Polymorphism and superionicity’ ” (2018)

Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-14

Description: Author(s): Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard Cazorla et al. (preceding Comment) criticize our recent results on the high- P T phase diagram of CaF 2 [ Phys. Rev. B 95 , 054118 (2017) ]. According to our analysis, Cazorla et al. have not converged their calculations with respect to simulation cell size, undermining the Comment's conclusions about bot... [Phys. Rev. B 98, 186102] Published Tue Nov 13, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Oxidation effect on the shear strength of graphene on aluminum and titanium surfaces (2018)

Soumendu Bagchi, Changhong Ke, and Huck Beng Chew

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-14

Description: Author(s): Soumendu Bagchi, Changhong Ke, and Huck Beng Chew We report the interfacial shear strength of graphene on pure and oxidized Ti and Al metal surfaces using density functional theory calculations. Our results show significant changes to the graphene-metal bonding properties in the presence of an oxide phase. In particular, the strongly chemisorbed in... [Phys. Rev. B 98, 174106] Published Tue Nov 13, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Exact results on itinerant ferromagnetism and the 15-puzzle problem (2018)

Eric Bobrow, Keaton Stubis, and Yi Li

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-20

Description: Author(s): Eric Bobrow, Keaton Stubis, and Yi Li We apply a result from graph theory to prove exact results about itinerant ferromagnetism. Nagaoka's theorem is extended to all nonseparable graphs except single polygons with more than four vertices by applying the solution to the generalized 15-puzzle problem, which studies whether the hole's moti... [Phys. Rev. B 98, 180101(R)] Published Mon Nov 19, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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${T}_{2}$-limited sensing of static magnetic fields via fast rotation of quantum spins (2018)

A. A. Wood, A. G. Aeppli, E. Lilette, Y. Y. Fein, A. Stacey, L. C. L. Hollenberg, R. E. Scholten, and A. M. Martin

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-29

Description: Author(s): A. A. Wood, A. G. Aeppli, E. Lilette, Y. Y. Fein, A. Stacey, L. C. L. Hollenberg, R. E. Scholten, and A. M. Martin Diamond-based quantum magnetometers are more sensitive to oscillating (ac) magnetic fields than static (dc) fields because the crystal impurity-induced ensemble dephasing time T 2 * , the relevant sensing time for a dc field, is much shorter than the spin coherence time T 2 , which determines the sensiti... [Phys. Rev. B 98, 174114] Published Wed Nov 28, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Basic and charge density wave modulated structures of ${\mathrm{NbS}}_{3}$-II (2018)

E. Zupanič, H. J. P. van Midden, M. A. van Midden, S. Šturm, E. Tchernychova, V. Ya. Pokrovskii, S. G. Zybtsev, V. F. Nasretdinova, S. V. Zaitsev-Zotov, W. T. Chen, Woei Wu Pai, J. C. Bennett, and A. Prodan

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-28

Description: Author(s): E. Zupanič, H. J. P. van Midden, M. A. van Midden, S. Šturm, E. Tchernychova, V. Ya. Pokrovskii, S. G. Zybtsev, V. F. Nasretdinova, S. V. Zaitsev-Zotov, W. T. Chen, Woei Wu Pai, J. C. Bennett, and A. Prodan The basic and the charge density wave (CDW) structures of the monoclinic NbS 3 -II polymorph were studied by synchrotron x-ray diffraction, ab initi o calculations, simulation of electron diffraction patterns, and by atomic-resolution transmission electron and low-temperature scanning tunneling microsc... [Phys. Rev. B 98, 174113] Published Tue Nov 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Controlling the deformation of metamaterials: Corner modes via topology (2018)

Adrien Saremi and Zeb Rocklin

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-30

Description: Author(s): Adrien Saremi and Zeb Rocklin Topological metamaterials have invaded the mechanical world, demonstrating acoustic cloaking and waveguiding at finite frequencies and variable, tunable elastic response at zero frequency. Zero-frequency topological states have previously relied on the Maxwell condition, namely, that the system has ... [Phys. Rev. B 98, 180102(R)] Published Thu Nov 29, 2018

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Bound states in the continuum in a bilayer photonic crystal with TE-TM cross coupling (2018)

Hong-Fei Wang, Samit Kumar Gupta, Xue-Yi Zhu, Ming-Hui Lu, Xiao-Ping Liu, and Yan-Feng Chen

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-04

Description: Author(s): Hong-Fei Wang, Samit Kumar Gupta, Xue-Yi Zhu, Ming-Hui Lu, Xiao-Ping Liu, and Yan-Feng Chen Bound states in the continuum (BICs) in photonic crystals represent the unique solutions of wave equations possessing an infinite quality factor. We design a type of bilayer photonic crystal and study the influence of symmetry and coupling between TE and TM polarizations on BICs. The BIC modes posse... [Phys. Rev. B 98, 214101] Published Mon Dec 03, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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First-principles modeling of x-ray Raman scattering spectra (2018)

E. de Clermont Gallerande, D. Cabaret, G. Lelong, C. Brouder, M.-B. Attaiaa, L. Paulatto, K. Gilmore, Ch. J. Sahle, and G. Radtke

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-06

Description: Author(s): E. de Clermont Gallerande, D. Cabaret, G. Lelong, C. Brouder, M.-B. Attaiaa, L. Paulatto, K. Gilmore, Ch. J. Sahle, and G. Radtke X-ray Raman scattering (XRS) spectroscopy is a rapidly developing synchrotron-based technique employed to probe the local electronic structure of condensed matter. The use of hard x-rays makes XRS particularly well-suited for studying low-energy edges of bulk materials, even under highly absorbing sample environments, opening up a wealth of possibilities for i n s i t u experiments. Here, the authors propose an efficient method for calculating K -edge XRS spectra, developed within the framework of density functional theory and designed to fully account for the electric multipole transitions observed when a finite momentum is transferred to the photoelectron. [Phys. Rev. B 98, 214104] Published Wed Dec 05, 2018

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High-pressure ${\mathrm{CaF}}_{2}$ revisited: A new high-temperature phase and the role of phonons in the search for superionic conductivity (2018)

Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-12-12

Description: Author(s): Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard We recently proposed a high-pressure and high-temperature P 6 ¯ 2 m -symmetry polymorph for CaF 2 on the basis of ab initio random structure searching and density-functional theory calculations [J. R. Nelson et al. , Phys. Rev. B 95 , 054118 (2017) ]. We revisit this polymorph using both ab initio and classi... [Phys. Rev. B 98, 224105] Published Tue Dec 11, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Force field preconditioned ab initio structure relaxation method (2018)

Liping Liu, Zhanghui Chen, Yugui Yao, and Lin-Wang Wang

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-17

Description: Author(s): Liping Liu, Zhanghui Chen, Yugui Yao, and Lin-Wang Wang We present a general method to accelerate ab initio atomic structural relaxations. In this method, the conjugate gradient ab initio relaxation is preconditioned by a force field relaxation. This force field is constructed on-the-flight with the information of the ab initio forces and the current ato... [Phys. Rev. B 98, 144109] Published Tue Oct 16, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Asymptotic theory of bimodal quarter-wave impedance matching for full mode-converting transmission (2018)

Xiongwei Yang and Yoon Young Kim

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-17

Description: Author(s): Xiongwei Yang and Yoon Young Kim A quarter-wave impedance-matching element inserted between two dissimilar media allows full-power transmission, but this phenomenon occurs only when the mode of the incident and transmitted waves remains unaltered, either longitudinal (L) or transverse (T). Here, we report our asymptotic bimodal qua... [Phys. Rev. B 98, 144110] Published Tue Oct 16, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Ab initio calculations of carbon and boron nitride allotropes and their structural phase transitions using periodic coupled cluster theory (2018)

Thomas Gruber and Andreas Grüneis

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-17

Description: Author(s): Thomas Gruber and Andreas Grüneis We present an ab initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams are calculated and compared to experimental findings. The calc... [Phys. Rev. B 98, 134108] Published Tue Oct 16, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Pressure-mediated structural transitions in bulk ${\mathrm{EuTiO}}_{3}$ (2018)

D. Bessas, K. Glazyrin, D. S. Ellis, I. Kantor, D. G. Merkel, V. Cerantola, V. Potapkin, S. van Smaalen, A. Q. R. Baron, and R. P. Hermann

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-10

Description: Author(s): D. Bessas, K. Glazyrin, D. S. Ellis, I. Kantor, D. G. Merkel, V. Cerantola, V. Potapkin, S. van Smaalen, A. Q. R. Baron, and R. P. Hermann The high pressure structural phase diagram of EuTiO 3 is revisited by means of single crystal x-ray diffraction at pressures below 30 GPa . We report a transition at about 3 GPa with a surprisingly small lattice distortion. At 23 GPa we have detected a yet unknown transition into a new orthorhombic phase... [Phys. Rev. B 98, 054105] Published Thu Aug 09, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Multishock compression of dense cryogenic hydrogen-helium mixtures up to 60 GPa: Validating the equation of state calculated from first principles (2018)

Zhi-Guo Li, Qi-Feng Chen, Yun-Jun Gu, Jun Zheng, Wei Zhang, Lei Liu, Guo-Jun Li, Zhao-Qi Wang, and Jia-Yu Dai

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-10

Description: Author(s): Zhi-Guo Li, Qi-Feng Chen, Yun-Jun Gu, Jun Zheng, Wei Zhang, Lei Liu, Guo-Jun Li, Zhao-Qi Wang, and Jia-Yu Dai Multishock compression experiments on hydrogen-helium ( H 2 -He) mixtures have been performed via a two-stage light-gas gun for providing equations of state (EOS) covering a wide pressure range. The initial gaseous H 2 -He sample was precompressed to 20–30 MPa and cooled down to around 90 K to gain high ... [Phys. Rev. B 98, 064101] Published Thu Aug 09, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Reflection and transmission of waves incident on time-space modulated media (2018)

Kaijun Yi, Manuel Collet, and Sami Karkar

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-23

Description: Author(s): Kaijun Yi, Manuel Collet, and Sami Karkar This paper studies the reflection and transmission properties of longitudinal waves incident on one-dimensional, finite-length time-space modulated beam. The Young's modulus of the so-called time-space modulated beam is modulated in both time and space in the form of a traveling wave. The objectives... [Phys. Rev. B 98, 054109] Published Wed Aug 22, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Influence of substitutional atoms on the diffusion of oxygen in dilute iron alloys (2018)

X. Wang, M. Posselt, and J. Faßbender

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-08-22

Description: Author(s): X. Wang, M. Posselt, and J. Faßbender A multiscale approach including density functional theory (DFT) and atomistic kinetic Monte Carlo (AKMC) simulations is applied to investigate the diffusion of interstitial oxygen atoms in bcc Fe under the influence of substitutional foreign atoms (Al, Si, P, S, Ti, Cr, Mn, Ni, Y, Mo, and W). The su... [Phys. Rev. B 98, 064103] Published Tue Aug 21, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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High-pressure phase transitions of nitinol NiTi to a semiconductor with an unusual topological structure (2018)

Guangtao Liu, Hanyu Liu, Xiaolei Feng, and Simon A. T. Redfern

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-04-27

Description: Author(s): Guangtao Liu, Hanyu Liu, Xiaolei Feng, and Simon A. T. Redfern Systematic ab initio structure simulations have been used to explore the high-pressure behavior of nitinol (NiTi) at zero temperature. Our crystal structure prediction and first-principles calculations reveal that the known B 19 phase is dynamically unstable, and an orthorhombic structure ( Pbcm ) and ... [Phys. Rev. B 97, 140104(R)] Published Thu Apr 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Refined description of liquid and supercooled silicon from ab initio simulations (2018)

Richard C. Remsing, Michael L. Klein, and Jianwei Sun

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-04-27

Description: Author(s): Richard C. Remsing, Michael L. Klein, and Jianwei Sun Despite silicon being of great technological importance, an understanding of its behavior across the phase diagram is still lacking, especially near liquid-solid coexistence. The difficulty in describing silicon near coexistence from first principles lies in discriminating between the metallic and c... [Phys. Rev. B 97, 140103(R)] Published Thu Apr 26, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Electrostrictive behavior of confined water subjected to GPa pressure (2018)

Belisa R. H. de Aquino, H. Ghorbanfekr-Kalashami, M. Neek-Amal, and F. M. Peeters

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-04-26

Description: Author(s): Belisa R. H. de Aquino, H. Ghorbanfekr-Kalashami, M. Neek-Amal, and F. M. Peeters Water inside a nanocapillary exhibits unconventional structural and dynamical behavior due to its ordered structure. The confining walls, density, and lateral pressures control profoundly the microscopic structure of trapped water. Here we study the electrostriction of confined water subjected to pr... [Phys. Rev. B 97, 144111] Published Wed Apr 25, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Generalization of soft phonon modes (2018)

Sven P. Rudin

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-04-28

Description: Author(s): Sven P. Rudin Soft phonon modes describe a collective movement of atoms that transform a higher-symmetry crystal structure into a lower-symmetry crystal structure. Such structural transformations occur at finite temperatures, where the phonons (i.e., the low-temperature vibrational modes) and the static perfect c... [Phys. Rev. B 97, 134114] Published Fri Apr 27, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Revealing out-of-equilibrium hidden phases in ${\mathrm{Sr}}_{3}{\mathrm{Ru}}_{2}{\mathrm{O}}_{7}$ by applying stress (2018)

Pablo Rivero, Vincent Meunier, and William Shelton

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-01

Description: Author(s): Pablo Rivero, Vincent Meunier, and William Shelton We predict that the application of biaxial tensile strain will uncover an antiferromagnetic metallic hidden phase in Sr 3 Ru 2 O 7 . By using hybrid density functional theory we applied uniaxial and biaxial strains and identified a variety of phases. We found that tensile strain can reduce by up to half t... [Phys. Rev. B 97, 134116] Published Mon Apr 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material ${\mathrm{LiGaCr}}_{4}{\mathrm{S}}_{8}$ (2018)

G. Pokharel, A. F. May, D. S. Parker, S. Calder, G. Ehlers, A. Huq, S. A. J. Kimber, H. Suriya Arachchige, L. Poudel, M. A. McGuire, D. Mandrus, and A. D. Christianson

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-01

Description: Author(s): G. Pokharel, A. F. May, D. S. Parker, S. Calder, G. Ehlers, A. Huq, S. A. J. Kimber, H. Suriya Arachchige, L. Poudel, M. A. McGuire, D. Mandrus, and A. D. Christianson The physical properties of the spinel LiGaCr 4 S 8 have been studied with neutron diffraction, x-ray diffraction, magnetic susceptibility, and heat capacity measurements. The neutron diffraction and synchrotron x-ray diffraction data reveal negative thermal expansion (NTE) below 111(4) K. The magnetic ... [Phys. Rev. B 97, 134117] Published Mon Apr 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Elastic constants of stressed and unstressed materials in the phase-field crystal model (2018)

Zi-Le Wang, Zhi-Feng Huang, and Zhirong Liu

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-01

Description: Author(s): Zi-Le Wang, Zhi-Feng Huang, and Zhirong Liu A general procedure is developed to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase-field crystal (PFC) models. It is found that for a complete description of system response to elastic... [Phys. Rev. B 97, 144112] Published Mon Apr 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Mechanical topological insulator in zero dimensions (2018)

Natalia Lera and J. V. Alvarez

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-01

Description: Author(s): Natalia Lera and J. V. Alvarez We study linear vibrational modes in finite isostatic Maxwell lattices, mechanical systems where the number of degrees of freedom matches the number of constraints. Recent progress in topological mechanics exploits the nontrivial topology of BDI class Hamiltonians in one dimenson and arising topolog... [Phys. Rev. B 97, 134118] Published Mon Apr 30, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Pressure-induced structural and semiconductor-semiconductor transitions in $\mathrm{C}{\mathrm{o}}_{0.5}\mathrm{M}{\mathrm{g}}_{0.5}\mathrm{C}{\mathrm{r}}_{2}{\mathrm{O}}_{4}$ (2018)

S. Rahman, Hajra Saqib, Jinbo Zhang, D. Errandonea, C. Menéndez, C. Cazorla, Sudeshna Samanta, Xiaodong Li, Junling Lu, and Lin Wang

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-11

Description: Author(s): S. Rahman, Hajra Saqib, Jinbo Zhang, D. Errandonea, C. Menéndez, C. Cazorla, Sudeshna Samanta, Xiaodong Li, Junling Lu, and Lin Wang The effect of pressure on the structural, vibrational, and electronic properties of Mg-doped Cr bearing spinel C o 0.5 M g 0.5 C r 2 O 4 was studied up to 55 GPa at room-temperature using x-ray diffraction, Raman spectroscopy, electrical transport measurements, and ab initio calculations. We found that the am... [Phys. Rev. B 97, 174102] Published Thu May 10, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Thermodynamic consideration and ground-state search of icosahedral boron subselenide ${\mathrm{B}}_{12}{({\mathrm{B}}_{1−x}{\mathrm{Se}}_{x})}_{2}$ from a first-principles cluster expansion (2018)

A. Ektarawong

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-12

Description: Author(s): A. Ektarawong The phase stability of icosahedral boron subselenide B 12 ( B 1 − x Se x ) 2 , where 0.5 ≤ x ≤ 1 , is explored using a first-principles cluster expansion. The results shows that, instead of a continuous solid solution, B 12 ( B 1 − x Se x ) 2 is thermodynamically stable as an individual line compound at the composition of B 9... [Phys. Rev. B 97, 174103] Published Fri May 11, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Computational findings of metastable ferroelectric phases of squaric acid (2018)

Shoji Ishibashi, Sachio Horiuchi, and Reiji Kumai

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-15

Description: Author(s): Shoji Ishibashi, Sachio Horiuchi, and Reiji Kumai Antiferroelectric-to-ferroelectric transitions in squaric acid are simulated by computationally applying a static electric field. Depending on the direction of the electric field, two different metastable ferroelectric (and piezoelectric) phases have been found. One of them corresponds to the experi... [Phys. Rev. B 97, 184102] Published Mon May 14, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Synthesis of bulk chromium hydrides under pressure of up to 120 GPa (2018)

Adrien Marizy, Grégory Geneste, Paul Loubeyre, Bastien Guigue, and Gaston Garbarino

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-19

Description: Author(s): Adrien Marizy, Grégory Geneste, Paul Loubeyre, Bastien Guigue, and Gaston Garbarino Stable compounds in the Cr-H system have been synthesized through a direct reaction of chromium and hydrogen in a laser-heated diamond-anvil cell and investigated using synchrotron x-ray diffraction up to 120 GPa . The sequence of hydrides CrH, Cr 2 H 3 , and CrH 2 has been observed by increasing pressure.... [Phys. Rev. B 97, 184103] Published Fri May 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Topological node lines in mechanical metacrystals (2018)

Zhan Xiong, Hai-Xiao Wang, Hao Ge, Jinjie Shi, Jie Luo, Yun Lai, Ming-Hui Lu, and Jian-Hua Jiang

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-19

Description: Author(s): Zhan Xiong, Hai-Xiao Wang, Hao Ge, Jinjie Shi, Jie Luo, Yun Lai, Ming-Hui Lu, and Jian-Hua Jiang Topological elastic waves have recently emerged as an exciting interdisciplinary field which is still mainly focused on low-dimensional systems. Here we propose phononic topological node lines emerging from three-dimensional mechanical metacrystals. The resultant ribbon- or drumhead-like phononic ed... [Phys. Rev. B 97, 180101(R)] Published Fri May 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Structural models of increasing complexity for icosahedral boron carbide with compositions throughout the single-phase region from first principles (2018)

A. Ektarawong, S. I. Simak, and B. Alling

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-19

Description: Author(s): A. Ektarawong, S. I. Simak, and B. Alling We perform first-principles calculations to investigate the phase stability of boron carbide, concentrating on the recently proposed alternative structural models composed not only of the regularly studied B 11 C p (CBC) and B 12 (CBC), but also of B 12 (CBCB) and B 12 ( B 4 ). We find that a combination of the ... [Phys. Rev. B 97, 174104] Published Fri May 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Angle-adjustable density field formulation for the modeling of crystalline microstructure (2018)

Zi-Le Wang, Zhirong Liu, and Zhi-Feng Huang

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-26

Description: Author(s): Zi-Le Wang, Zhirong Liu, and Zhi-Feng Huang A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broa... [Phys. Rev. B 97, 180102(R)] Published Fri May 25, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Understanding and revisiting the most complex perovskite system via atomistic simulations (2018)

Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-30

Description: Author(s): Yali Yang, Bin Xu, Changsong Xu, Wei Ren, and Laurent Bellaiche A first-principles-based effective Hamiltonian is developed and used, along with direct ab initio techniques, to investigate finite-temperature properties of the system commonly coined the most complex perovskite, that is NaNbO 3 . Such simulations successfully reproduce the existence of seven differe... [Phys. Rev. B 97, 174106] Published Tue May 29, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Extreme ultraviolet probing of nonequilibrium dynamics in high energy density germanium (2018)

E. Principi, E. Giangrisostomi, R. Mincigrucci, M. Beye, G. Kurdi, R. Cucini, A. Gessini, F. Bencivenga, and C. Masciovecchio

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-05-30

Description: Author(s): E. Principi, E. Giangrisostomi, R. Mincigrucci, M. Beye, G. Kurdi, R. Cucini, A. Gessini, F. Bencivenga, and C. Masciovecchio Intense femtosecond infrared laser pulses induce a nonequilibrium between thousands of Kelvin hot valence electrons and room-temperature ions in a germanium sample foil. The evolution of this exotic state of matter is monitored with time-resolved extreme ultraviolet absorption spectroscopy across th... [Phys. Rev. B 97, 174107] Published Tue May 29, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Coexistence of two states in optically homogeneous silica glass during the transformation in short-range order (2018)

Tomoko Sato, Nobumasa Funamori, Daisuke Wakabayashi, Keisuke Nishida, and Takumi Kikegawa

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-19

Description: Author(s): Tomoko Sato, Nobumasa Funamori, Daisuke Wakabayashi, Keisuke Nishida, and Takumi Kikegawa Silica glass is an optically homogeneous material with many practical applications. Unlike crystalline materials, it remains optically homogeneous during transformations. However, high-pressure in situ small-angle x-ray-scattering measurements indicate an increase in the scattering intensity during ... [Phys. Rev. B 98, 144111] Published Thu Oct 18, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Topological ferroelectric phases by mode-selective phonon excitation (2018)

Huaxiang Fu

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-24

Description: Author(s): Huaxiang Fu Topological structural phases (TSPs) of nontrivial winding numbers are of long-standing fundamental relevance in the theory of phase transition. However, for decades, no TSPs have been discovered in technological ferroelectric bulk solids. Here we formulate a generally applicable scheme to create TS... [Phys. Rev. B 98, 134111] Published Tue Oct 23, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Femtosecond laser amorphization of tellurium (2018)

Yu-Hsiang Cheng, Samuel W. Teitelbaum, Frank Y. Gao, and Keith A. Nelson

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-10-25

Description: Author(s): Yu-Hsiang Cheng, Samuel W. Teitelbaum, Frank Y. Gao, and Keith A. Nelson Polycrystalline tellurium becomes amorphous after irradiation with strong femtosecond pulses. The amorphization is sensitive to the initial temperature but not very sensitive to the temporal profile of the optical excitation. Above the amorphization threshold, single-shot transient reflectivity trac... [Phys. Rev. B 98, 134112] Published Wed Oct 24, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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First-principles theory of giant Rashba-like spin splitting in bulk GeTe (2018)

Louis Ponet and S. Artyukhin

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-06

Description: Author(s): Louis Ponet and S. Artyukhin Large Rashba-like spin splitting has been recently found in the band structure of certain bulk ferroelectrics. In contrast to the relativistic Rashba effect, the chiral spin texture and large spin splitting of the electronic bands depend strongly on the character of the band and atomic spin-orbit co... [Phys. Rev. B 98, 174102] Published Mon Nov 05, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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Effect of dispersion corrections on ab initio predictions of graphite and diamond properties under pressure (2018)

Igor Mosyagin, Davide Gambino, Davide G. Sangiovanni, Igor A. Abrikosov, and Nuala M. Caffrey

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2018-11-09

Description: Author(s): Igor Mosyagin, Davide Gambino, Davide G. Sangiovanni, Igor A. Abrikosov, and Nuala M. Caffrey There are several approaches to the description of van der Waals (vdW) forces within density functional theory. While they are generally found to improve the structural and energetic properties of those materials dominated by weak dispersion forces, it is not known how they behave when the material ... [Phys. Rev. B 98, 174103] Published Thu Nov 08, 2018

Keywords: Structure, structural phase transitions, mechanical properties, defects

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