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Updated: Jun 12, 2025

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在GSAS-II中使用Bilbao晶体服务器工具k-SUBGROUPSMAG确定磁性结构

Robert B Von Dreele1, Luis Elcoro2

  • 1Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439-4814, USA.

Acta crystallographica Section B, Structural science, crystal engineering and materials
|September 25, 2024
PubMed
概括

这项研究在GSAS-II中引入了一种用于识别磁结构的新工具. 它使用集成分析和瑞特维尔德精炼工具简化了选择和精炼磁模型.

关键词:
磁性结构解决方案的解决方案磁性子组分析分析磁性子组分析软件软件 软件 软件 软件

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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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