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Topological properties and electronic structures of compounds with pyrite-type crystal structures

Stückl, A. C. ; Weihrich, Richard ; Range, Klaus Jürgen Feng, S.H. ; Chen, J.S. , eds.


SiP2, FeS2, and AuSb2 crystallize with pyrite structure. The structural topologies of the three compounds are comparable, while their constituting elements belong to very different groups of the periodic system of the elements. This fact motivates our interest in finding some criteria for the stability of their atomic arrangements. We used density functional methods (LCAO-CO Ansatz) to ...


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