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Article Dans Une Revue Acta Crystallographica Section A : Foundations and Advances [2014-...] Année : 2021

Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO 3 perovskite

Résumé

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 atomic orbital model is applied to the YTiO 3 perovskite crystal, where orbital ordering has previously been observed by several techniques: X-ray diffraction, polarized neutron diffraction and nuclear magnetic resonance. This method gives the radial extension, orientation and population of outer atomic orbitals for each atom. The interaction term between Ti 3+ , Y 3+ cations and O 2− ligands has been estimated. The refinement statistics obtained by means of the orbital method are compared with those obtained by the multipole model previously published.
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hal-03254153 , version 1 (08-06-2021)

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Iurii Kibalin, Ariste Bolivard Voufack, Mohamed Souhassou, Béatrice Gillon, Jean-Michel Gillet, et al.. Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO 3 perovskite. Acta Crystallographica Section A : Foundations and Advances [2014-..], 2021, 77 (2), pp.96-104. ⟨10.1107/S205327332001637X⟩. ⟨hal-03254153⟩
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