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, X. P. Wang

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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.

    Original languageEnglish
    Article number054426
    JournalPhysical Review B
    Volume96
    Issue number5
    DOIs
    StatePublished - Aug 21 2017

    Funding

    I.K. thanks the French national research agency (ANR) for financial support (MTMED project: multi-techniques modeling of electron densities). Z.Y. thanks China Scholarship Council (CSC) for Ph.D. scholarship support. A.B.V. thanks University of Lorraine for a Ph.D. fellowship. Work performed at the ORNL Spallation Neutron Sources TOPAZ single-crystal diffractometer was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.

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