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

Autor: Voufack AB; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.; CNRS, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France., Kibalin I; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.; PNPI NRC, Kurcharov Institut, Orlova Rosha, Gatchina, Leningrad region 188300, Russian Federation., Yan Z; CentraleSupelec, Grande Voie des Vignes, 92295 Chatenay-Malabry Cedex, France., Claiser N; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.; CNRS, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France., Gueddida S; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France., Gillon B; LLB, CEA-CNRS, UMR 12, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France., Porcher F; LLB, CEA-CNRS, UMR 12, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France., Gukasov A; LLB, CEA-CNRS, UMR 12, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France., Sugimoto K; SPring-8, Japan Synchrtron Radiation Research Institut, 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan., Lecomte C; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.; CNRS, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France., Dahaoui S; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France., Gillet JM; SPMS, UMR 8580, CentraleSupelec, Paris Saclay University, 91191 Gif-sur-Yvette, France., Souhassou M; Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.; CNRS, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France.
Jazyk: angličtina
Zdroj: IUCrJ [IUCrJ] 2019 Aug 02; Vol. 6 (Pt 5), pp. 884-894. Date of Electronic Publication: 2019 Aug 02 (Print Publication: 2019).
DOI: 10.1107/S2052252519009230
Abstrakt: 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 ORPHÉE 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).
(© Ariste Bolivard Voufack et al. 2019.)
Databáze: MEDLINE
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