Author:
Nuss Jürgen,Wedig Ulrich,Jansen Martin
Abstract
AbstractThe 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 thedelectrons to become more localized with increasing number leads to different bonding conditions in the compounds discussed.
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science
Cited by
31 articles.
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