1. Spin density in YTiO3 : I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering
- Author
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Mohamed Souhassou, Xindong Wang, S. Gueddida, Claude Lecomte, Yoshiharu Sakurai, Hiroshi Sakurai, Ariste Bolivard Voufack, Z. Yan, A. M. Bataille, Florence Porcher, Béatrice Gillon, F. Morini, Nicolas Claiser, Iurii Kibalin, Christina Hoffmann, Arsen Gukasov, J.-M. Gillet, Masahisa Ito, and Kosuke Suzuki
- Subjects
Physics ,Diffraction ,Condensed matter physics ,Magnetic moment ,Neutron diffraction ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Magnetization ,Nuclear magnetic resonance ,Ferromagnetism ,0103 physical sciences ,X-ray crystallography ,Density functional theory ,010306 general physics ,0210 nano-technology ,Spin (physics) - Abstract
Orbital ordering below 30 K was previously observed in the ferromagnetic ${\text{YTiO}}_{3}$ 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 ${\text{Ti}}^{3+}$ $3d$ orbital populations obtained by joint model refinement are discussed in terms of the orbital ordering scheme. Small but significant magnetic moments on apical oxygen ${\text{O}}_{1}$ and yttrium atoms are found. The agreement between experimental and theoretical spin densities obtained using density functional theory is discussed.
- Published
- 2017