Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO 3 perovskite
| Autor: | Florence Porcher, Béatrice Gillon, Ariste Bolivard Voufack, Iurii Kibalin, Jean Michel Gillet, Arsen Gukasov, Mohamed Souhassou, Nicolas Claiser, Claude Lecomte |
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| Přispěvatelé: | Cristallographie, Résonance Magnétique et Modélisations (CRM2), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), LLB - Nouvelles frontières dans les matériaux quantiques (NFMQ), Laboratoire Léon Brillouin (LLB - UMR 12), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, National Research Center 'Kurchatov Institute' (NRC KI), Faculté des Sciences - Université de Dschang [Cameroun], Université de Dschang, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Université Paris-Saclay, Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Diffraction
Materials science Neutron diffraction Population 010403 inorganic & nuclear chemistry 01 natural sciences Biochemistry Molecular physics Inorganic Chemistry Atomic orbital Structural Biology 0103 physical sciences Atom [CHIM.CRIS]Chemical Sciences/Cristallography General Materials Science Physical and Theoretical Chemistry 010306 general physics education Spin (physics) perovskite Perovskite (structure) education.field_of_study Charge density atomic orbital model polarized neutrons diffraction Condensed Matter Physics 0104 chemical sciences X-ray diffraction charge density spin density [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Astrophysics::Earth and Planetary Astrophysics |
| Zdroj: | Acta Crystallographica Section A Foundations and Advances Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 2021, 77 (2), pp.96-104. ⟨10.1107/S205327332001637X⟩ Acta Crystallographica Section A : Foundations and Advances [2014-...] Acta Crystallographica Section A : Foundations and Advances [2014-..], 2021, 77 (2), pp.96-104. ⟨10.1107/S205327332001637X⟩ |
| ISSN: | 2053-2733 |
| DOI: | 10.1107/S205327332001637X⟩ |
| Popis: | 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-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 Ti3+, Y3+ cations and O2− 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. |
| Databáze: | OpenAIRE |
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