Spin‐resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite

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 YTiO3 perovskite crystal, where orbital ordering has previously been observed by several techniques: X‐r...

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Veröffentlicht in:	Acta crystallographica. Section A, Foundations and advances Foundations and advances, 2021-03, Vol.77 (2), p.96-104
Hauptverfasser:	Kibalin, Iurii, Voufack, Ariste Bolivard, Souhassou, Mohamed, Gillon, Béatrice, Gillet, Jean-Michel, Claiser, Nicolas, Gukasov, Arsen, Porcher, Florence, Lecomte, Claude
Format:	Artikel
Sprache:	eng
Schlagworte:	atomic orbital model Cations Charge density Crystallography Multipoles Neutron diffraction Neutrons NMR Nuclear magnetic resonance perovskite Perovskites polarized neutron diffraction spin density Statistical analysis two‐center term X‐ray diffraction
Online-Zugang:	Volltext
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