Linear optical properties of solids within the full-potential linearized augmented planewave method

We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum ma...

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Bibliographic Details
Published inComputer physics communications Vol. 175; no. 1; pp. 1 - 14
Main Authors Ambrosch-Draxl, Claudia, Sofo, Jorge O.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.07.2006
Subjects
78.20.-e
71.15.Ap
71.15.Qe
78.40.-q
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Summary:We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within the random-phase approximation is provided. The momentum matrix elements are evaluated in detail for the LAPW basis, and the interband as well as the intra-band contributions to the dielectric tensor are given. As an example the formalism is applied to Aluminum. The program is available as a module within the WIEN2k code.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0010-4655
1879-2944
1386-9485
DOI:10.1016/j.cpc.2006.03.005