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Article Dans Une Revue International Union of Crystallography journal Année : 2019

Spin resolved electron density study of YTiO 3 in its ferromagnetic phase: signature of orbital ordering

Béatrice Gillon
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Florence Porcher

Résumé

The present work reports on the charge and spin density modelling of YTiO 3 in its ferromagnetic state (T C = 27 K). Accurate polarized neutron diffraction and high-resolution X-ray diffraction (XRD) experiments were carried out on a single crystal at the ORPHÉ E reactor (LLB) and SPRING8 synchrotron source. The experimental data are modelled by the spin resolved pseudo-atomic multipolar model (Deutsch et al., 2012). The refinement strategy is discussed and the result of this electron density modelling is compared with that from XRD measured at 100 K and with density functional theory calculations. The results show that the spin and charge densities around the Ti atom have lobes directed away from the O atoms, confirming the filling of the t 2g orbitals of the Ti atom. The d xy orbital is less populated than d xz and d yz , which is a sign of a partial lift of degeneracy of the t 2g orbitals. This study confirms the orbital ordering at low temperature (20 K), which is already present in the paramagnetic state above the ferromagnetic transition (100 K).
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Dates et versions

hal-02358762 , version 1 (12-11-2019)

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Ariste Bolivard Voufack, Iurii Kibalin, Zeyin Yan, Nicolas Claiser, Saber Gueddida, et al.. Spin resolved electron density study of YTiO 3 in its ferromagnetic phase: signature of orbital ordering. International Union of Crystallography journal, 2019, pp.884-894. ⟨10.1107/S2052252519009230⟩. ⟨hal-02358762⟩
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