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

Claudia Ambrosch-Draxl, Jorge O. Sofo

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Abstract

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.

Original languageEnglish (US)
Pages (from-to)1-14
Number of pages14
JournalComputer Physics Communications
Volume175
Issue number1
DOIs
StatePublished - Jul 1 2006

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All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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