Spin density in YTiO3: I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering

I. A. Kibalin, Z. Yan, A. B. Voufack, S. Gueddida, B. Gillon, A. Gukasov, F. Porcher, A. M. Bataille, F. Morini, N. Claiser, M. Souhassou, C. Lecomte, J.-M. Gillet, M. Ito, K. Suzuki, H. Sakurai, Y. Sakurai, C. M. Hoffmann, and X. P. Wang
Phys. Rev. B 96, 054426 – Published 21 August 2017
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Abstract

Orbital ordering below 30 K was previously observed in the ferromagnetic YTiO3 compound both by polarized neutron diffraction (PND) and x-ray magnetic diffraction (XMD). In this paper we report a procedure for the joint refinement of a unique spin-density model based on both PND and XMD data. The distribution of the unpaired 3d electron of titanium is clearly seen on the magnetization density reconstructed by the maximum entropy method from the PND data collection at 5 K. The Ti3+ 3d orbital populations obtained by joint model refinement are discussed in terms of the orbital ordering scheme. Small but significant magnetic moments on apical oxygen O1 and yttrium atoms are found. The agreement between experimental and theoretical spin densities obtained using density functional theory is discussed.

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  • Received 5 May 2017

DOI:https://doi.org/10.1103/PhysRevB.96.054426

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

I. A. Kibalin1,2,4, Z. Yan3, A. B. Voufack4, S. Gueddida3, B. Gillon1,*, A. Gukasov1, F. Porcher1, A. M. Bataille1, F. Morini4, N. Claiser4, M. Souhassou4, C. Lecomte4, J.-M. Gillet3, M. Ito5, K. Suzuki5, H. Sakurai5, Y. Sakurai6, C. M. Hoffmann7, and X. P. Wang7

  • 1Laboratoire Léon Brillouin, CEA, Centre National de la Recherche Scientifique, CE-Saclay, 91191 Gif-sur-Yvette, France
  • 2PNP NRC “Kurchatov Institute” Orlova Rosha, Gatchina, 188300 Leningrad Region, Russia
  • 3Laboratoire SPMS, UMR 8580, Centrale Supélec, 92295 Chatenay-Malabry, France
  • 4CRM2, Institut Jean Barriol, University of Lorraine and Centre National de la Recherche Scientifique, Vandoeuvre-les-Nancy, BP239, F54506, France
  • 5Graduate School of Science and Technology, Gunma University, 1-5-1 Tenjin-cho, Kiryu, Gunma 376-8515, Japan
  • 6Japan Synchrotron Radiation Research Institute, SPring-8,1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan
  • 7Chemical and Engineering Materials Division, Oak Ridge National Laboratory, 1 Bethel Valley Road, Oak Ridge, Tennessee 37831, USA

  • *beatrice.gillon@cea.fr

See Also

Spin density in YTiO3: II. Momentum-space representation of electron spin density supported by position-space results

Z. Yan, I. A. Kibalin, N. Claiser, S. Gueddida, B. Gillon, A. Gukasov, A. B. Voufack, F. Morini, Y. Sakurai, M. Brancewicz, M. Itou, M. Itoh, N. Tsuji, M. Ito, M. Souhassou, C. Lecomte, P. Cortona, and J.-M. Gillet
Phys. Rev. B 96, 054427 (2017)

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Issue

Vol. 96, Iss. 5 — 1 August 2017

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