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Spin‐resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite
Acta Crystallographica Section A: Foundations and Advances ( IF 1.8 ) Pub Date : 2021-02-02 , DOI: 10.1107/s205327332001637x
Iurii Kibalin , Ariste Bolivard Voufack , Mohamed Souhassou , Béatrice Gillon , Jean-Michel Gillet , Nicolas Claiser , Arsen Gukasov , Florence Porcher , Claude Lecomte

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.

中文翻译:

结合电荷和自旋密度分析的自旋分辨原子轨道模型细化:在YTiO3钙钛矿中的应用

为了完善针对X射线和极化中子衍射数据的自旋分辨原子轨道模型,提出了一种新的晶体学方法。该原子轨道模型被应用于YTiO 3钙钛矿晶体,以前已经通过几种技术观察到了轨道有序:X射线衍射,极化中子衍射和核磁共振。该方法给出了每个原子的外部原子轨道的径向扩展,方向和填充。已经估计了Ti 3+,Y 3+阳离子和O 2-配体之间的相互作用项。将通过轨道方法获得的精炼统计数据与通过先前公布的多极模型获得的精炼统计数据进行比较。
更新日期:2021-03-01
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