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Pressure dependence of static and dynamic ionicity of SiC polytypes

Wellenhofer, G. ; Karch, K. ; Pavone, Pasquale ; Rössler, Ulrich ; Strauch, Dieter
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Date of publication of this fulltext: 05 Aug 2009 13:28


Abstract

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 ...

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