Pressure dependence of static and dynamic ionicity of SiC polytypes

DOI to cite this document:: 10.5283/epub.1404

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

PDF
(116kB) - Repository staff only

Date of publication of this fulltext: 05 Aug 2009 13:28

Alternative links to fulltext:DOI Publisher

Details

Export bibliographical data

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 ...