Raman tensor calculated from the 2n+1 theorem in density-functional theory

URN to cite this document:: urn:nbn:de:bvb:355-epub-12234
DOI to cite this document:: 10.5283/epub.1223

Deinzer, Gernot

; Strauch, Dieter

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Date of publication of this fulltext: 05 Aug 2009 13:26

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Abstract

In this work we present a method to determine the Raman coefficients of tetrahedrally bonded semiconductors directly in density-functional theory. For this purpose we apply the 2n+1 theorem to derive an analytical expression for the Raman tensor. To the best of our knowledge, this is the first ab initio application of the 2n+1 theorem involving mixed third-order derivatives of the total energy in ...