Pressure dependence of static and dynamic ionicity of SiC polytypes

DOI zum Zitieren dieses Dokuments:: 10.5283/epub.1404

Wellenhofer, G. ; Karch, K. ; Pavone, Pasquale ; Rössler, Ulrich ; Strauch, Dieter

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Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:28

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The ionicity of SiC polytypes and its pressure dependence is investigated by employing ab initio calculations using density-functional theory within the local-density approximation. Two approaches are used to quantify ionicity: a static one introduced by Garcia and Cohen involving a decomposition of the valence-charge density into symmetric and antisymmetric contributions with respect to the bond ...