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Instantaneous charge and dielectric response to terahertz pulse excitation in TTF-CA (2017)

Hiroki Gomi, Naoto Yamagishi, Tomohito Mase, Takeshi J. Inagaki, and Akira Takahashi

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-03-21

Description: Author(s): Hiroki Gomi, Naoto Yamagishi, Tomohito Mase, Takeshi J. Inagaki, and Akira Takahashi We present the results of exact numerical calculations of the dielectric properties of tetrathiafulvalene- p -chloranil (TTF-CA) using the extended Hubbard model. The electronic polarization P ¯ el of the ionic ground state is obtained by directly calculating the adiabatic flow of current. The direction… [Phys. Rev. B 95, 094116] Published Mon Mar 20, 2017

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

Print ISSN: 1098-0121

Electronic ISSN: 1095-3795

Topics: Physics

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Influence of loading control on strain bursts and dislocation avalanches at the nanometer and micrometer scale (2017)

Yinan Cui, Giacomo Po, and Nasr Ghoniem

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-02-14

Description: Author(s): Yinan Cui, Giacomo Po, and Nasr Ghoniem Through three-dimensional discrete dislocation dynamics simulations, we show that by tuning the mode of external loading, the collective dynamics of dislocations undergo a transition from driven avalanches under stress control to quasiperiodic oscillations under strain control. We directly correlate… [Phys. Rev. B 95, 064103] Published Wed Feb 08, 2017

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

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New high-pressure phases of MoSe_{2} and MoTe_{2} (2017)

Oto Kohulák and Roman Martoňák

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-02-14

Description: Author(s): Oto Kohulák and Roman Martoňák Three Mo-based transition-metal dichalcogenides MoS 2 , MoSe 2 , and MoTe 2 share at ambient conditions the same structure 2 H c , consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination. The knowledge of their high-pressure behavior is, however, limited, part… [Phys. Rev. B 95, 054105] Published Tue Feb 07, 2017

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

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Phase coexistence and Landau expansion parameters for a $0.70\mathrm{Pb}(\mathrm{M}{\mathrm{g}}_{1/3}\mathrm{N}{\mathrm{b}}_{2/3}){\mathrm{O}}_{3}\text{−}0.30\mathrm{PbTi}{\mathrm{O}}_{3}$ single crystal (2017)

Hangbo Zhang, Xiaoyan Lu, Ruixue Wang, Chunying Wang, Limei Zheng, Zhen Liu, Chao Yang, Rui Zhang, Bin Yang, and Wenwu Cao

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-08-15

Description: Author(s): Hangbo Zhang, Xiaoyan Lu, Ruixue Wang, Chunying Wang, Limei Zheng, Zhen Liu, Chao Yang, Rui Zhang, Bin Yang, and Wenwu Cao Multidomain relaxor-based ferroelectric single crystals ( 1 − x ) Pb ( M g 1 / 3 N b 2 / 3 ) O 3 − x PbTi O 3 (PMN-PT) have extraordinarily large electromechanical properties, but the origin of their giant piezoelectric properties is still not well understood. The Landau-like phenomenological theory is a feasible tool to s... [Phys. Rev. B 96, 054109] Published Mon Aug 14, 2017

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

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Interplay of phase sequence and electronic structure in the modulated martensites of ${\mathrm{Mn}}_{2}\mathrm{NiGa}$ from first-principles calculations (2017)

Ashis Kundu, Markus E. Gruner, Mario Siewert, Alfred Hucht, Peter Entel, and Subhradip Ghosh

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-08-15

Description: Author(s): Ashis Kundu, Markus E. Gruner, Mario Siewert, Alfred Hucht, Peter Entel, and Subhradip Ghosh We investigate the relative stability, structural properties, and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn 2 NiGa by means of density functional theory. We observe that the instability in the high-temperature cubic structure first drives the system to... [Phys. Rev. B 96, 064107] Published Mon Aug 14, 2017

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

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Computer simulation of thermal conductivity in vulcanized polyisoprene at variable strain and temperature (2017)

Sven Engelmann, Jan Meyer, and Reinhard Hentschke

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-08-15

Description: Author(s): Sven Engelmann, Jan Meyer, and Reinhard Hentschke We study the thermal conductivity tensor in an atomistic model of vulcanized cis-1,4-polyisoprene (PI) rubber via molecular dynamics simulations. Our polymer force field is based on V. A. Harmandaris et al. [ J. Chem. Phys. 116 , 436 (2002) ], whereas the polymerization algorithm follows the descriptio... [Phys. Rev. B 96, 054110] Published Mon Aug 14, 2017

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

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Defects and oxidation resilience in InSe (2017)

K. J. Xiao, A. Carvalho, and A. H. Castro Neto

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-08-23

Description: Author(s): K. J. Xiao, A. Carvalho, and A. H. Castro Neto We use density functional theory to study intrinsic defects and oxygen related defects in indium selenide. We find that InSe is prone to oxidation, but however not reacting with oxygen as strongly as phosphorene. The dominant intrinsic defects in In-rich material are the In interstitial, a shallow d... [Phys. Rev. B 96, 054112] Published Thu Aug 17, 2017

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

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Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion (2017)

Valery I. Levitas, Hao Chen, and Liming Xiong

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-08-31

Description: Author(s): Valery I. Levitas, Hao Chen, and Liming Xiong A continuum/atomistic approach for predicting lattice instability during crystal-crystal phase transformations (PTs) is developed for the general loading with an arbitrary stress tensor and large strains. It is based on a synergistic combination of the generalized Landau-type theory for PTs and mole... [Phys. Rev. B 96, 054118] Published Tue Aug 29, 2017

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

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Local inversion symmetry breaking and spin-phonon coupling in the perovskite ${\mathrm{GdCrO}}_{3}$ (2017)

Sudipta Mahana, Bipul Rakshit, Raktima Basu, Sandip Dhara, Boby Joseph, U. Manju, Subhendra D. Mahanti, and D. Topwal

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-09-13

Description: Author(s): Sudipta Mahana, Bipul Rakshit, Raktima Basu, Sandip Dhara, Boby Joseph, U. Manju, Subhendra D. Mahanti, and D. Topwal Our detailed temperature-dependent synchrotron powder x-ray diffraction studies along with first-principles density-functional-theory-based calculations enable us to shed light on the origin of ferroelectricity in GdCrO 3 . The actual lattice symmetry is found to be the noncentrosymmetric orthorhombic... [Phys. Rev. B 96, 104106] Published Tue Sep 12, 2017

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

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Importance of elastic finite-size effects: Neutral defects in ionic compounds (2017)

P. A. Burr and M. W. D. Cooper

American Physical Society (APS)

In: Physical Review B

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Publication Date: 2017-09-16

Description: Author(s): P. A. Burr and M. W. D. Cooper Small system sizes are a well-known source of error in density functional theory (DFT) calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds, electrostatic finite-size effects h... [Phys. Rev. B 96, 094107] Published Fri Sep 15, 2017

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

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