Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite
نویسندگان
چکیده
A new crystallographic method is proposed in order to refine a spin-resolved atomic orbital model against X-ray and polarized neutron diffraction data. This applied the YTiO 3 perovskite crystal, where ordering has previously been observed by several techniques: diffraction, nuclear magnetic resonance. gives radial extension, orientation population of outer orbitals for each atom. The interaction term between Ti 3+ , Y cations O 2− ligands estimated. refinement statistics obtained means are compared with those multipole published.
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ژورنال
عنوان ژورنال: Acta Crystallographica
سال: 2021
ISSN: ['2053-2733']
DOI: https://doi.org/10.1107/s205327332001637x