Ab initio calculation of the linewidth of various phonon modes in germanium and silicon

URN to cite this document:: urn:nbn:de:bvb:355-epub-19697
DOI to cite this document:: 10.5283/epub.1969

Deinzer, Gernot

; Birner, Gerd ; Strauch, Dieter

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Date of publication of this fulltext: 05 Aug 2009 13:35

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Abstract

The 2n+1 theorem and the density-functional perturbation theory have been used to calculate anharmonic force constants completely ab initio. Explicit expressions for the anharmonic coupling constants are presented, i.e., for the third-order derivatives of the total energy with respect to atomic displacements. Using the harmonic as well as the anharmonic results the phonon linewidth of Ge and Si ...