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

ABSTRACT: The present work reports on the charge and spin density modelling of YTiO₃ 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

SUBMITTER: Voufack AB 

PROVIDER: S-EPMC6760435 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature