Spin resolved electron density study of YTiO3 in its ferromagnetic phase: signature of orbital ordering

IUCrJ

Zeyin Yan¹  Béatrice Gillon²  Arsen Gukasov²  Florence Porcher²  Jean-Michel Gillet³  Kunishisa Sugimoto⁴  Claude Lecomte⁵  Slimane Dahaoui⁵  Nicolas Claiser⁵  Saber Gueddida⁵  Iurii Kibalin⁵  Ariste Bolivard Voufack⁵  Mohamed Souhassou⁵ 

[1] CentraleSupelec, Grande Voie des Vignes, 92295 Chatenay-Malabry Cedex, France;LLB, CEA-CNRS, UMR 12, CEA Saclay, 91191 Gif-sur-Yvette Cedex, France;SPMS, UMR 8580, CentraleSupelec, Paris Saclay University, 91191 Gif-sur-Yvette, France;SPring-8, Japan Synchrtron Radiation Research Institut, 1-1-1 Kouto, Sayo, Hyogo 679-5198, Japan;Université de Lorraine, Laboratoire CRM2, UMR CNRS 7036, Boulevard des aiguillettes BP70239, 54506 Vandoeure-les-Nancy, France;

关键词: perovskites;    YTiO3;    X-ray diffraction;    polarized neutron diffraction;    multipolar refinement;    charge density;    spin density;    magnetic order;    orbital ordering;    computational modelling;    inorganic materials;    materials modelling;    properties of solids;   

DOI  :  10.1107/S2052252519009230

来源: DOAJ

【 摘 要 】

The present work reports on the charge and spin density modelling of YTiO3 in its ferromagnetic state (TC = 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 t2g orbitals of the Ti atom. The dxy orbital is less populated than dxz and dyz, which is a sign of a partial lift of degeneracy of the t2g 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).

【 授权许可】

Unknown