Geometric variations and electron localizations in intermetallics: PbFCl type compounds
Geometric variations and electron localizations in intermetallics: PbFCl type compounds
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金属间化合物中的几何变化和电子定位：PbFCl 型化合物
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
M. Jansen
中科院分区：
文献类型：
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作者：
J. Nuss;U. Wedig;M. Jansen
讨论了采用PbFCl结构的金属间化合物Cu2Sb、Mn2Sb、Fe2As、Mn2As、Cr2As、Sc2Sb以及YTiSi和ZrSiS的结构关系。在这些研究过程中，重新确定了Mn2Sb、Mn2As和Fe2As的晶体结构，并从单晶数据中进行了修正。在密度泛函理论框架下计算了能带结构。根据部分态密度、晶体轨道哈密顿布居(COHP)和电子局域函数(ELF)比较了它们的成键性质。随着d电子数目的增加，d电子趋于局域化的趋势导致了所讨论的化合物中不同的成键条件。
Abstract The structural relations of the intermetallic compounds Cu2Sb, Mn2Sb, Fe2As, Mn2As, Cr2As, Sc2Sb as well as of YTiSi and ZrSiS, all adopting the PbFCl structure, are discussed. In the course of these investigations, the crystal structures of Mn2Sb, Mn2As and Fe2As have been redetermined and refined from single crystal data. Bandstructures have been calculated in the framework of Density Functional Theory. The bonding properties are compared on the basis of partial densities of states, of the Crystal Orbital Hamilton Population (COHP) and of the Electron Localization Function (ELF). The trend of the d electrons to become more localized with increasing number leads to different bonding conditions in the compounds discussed.