Abstract
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 ...
Abstract
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 characterize the topological properties of the electron density: in addition to the results from theoretically determined structural parameters, band structures, and the electron localization function, the electronic charges of the corresponding atoms are calculated on the basis of Bader's zero-flux surface approach. It is shown, that charge transfer between the constituting elements of the pyrite structure is a characteristic feature of the structural stability in the title compounds. The detailed results on the partial density of states for all studied compounds finally allow the explanation of the theoretically determined density topology on the atomic level.
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