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

Claudia Ambrosch-Draxl; Jorge O. Sofo

doi:10.1016/j.cpc.2006.03.005

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 language	English (US)
Pages (from-to)	1-14
Number of pages	14
Journal	Computer Physics Communications
Volume	175
Issue number	1
DOIs	https://doi.org/10.1016/j.cpc.2006.03.005
State	Published - Jul 1 2006

All Science Journal Classification (ASJC) codes

Hardware and Architecture
General Physics and Astronomy

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10.1016/j.cpc.2006.03.005

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title = "Linear optical properties of solids within the full-potential linearized augmented planewave method",

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.",

author = "Claudia Ambrosch-Draxl and Sofo, {Jorge O.}",

note = "Funding Information: We appreciate support from the Austrian Science Fund (FWF), project P16227-PHY, and by the EU research and training network EXCITING, contract number HPRN-CT-2002-00317. The work was supported in part by the Materials Simulation Center, a Penn State MRSEC and MRI facility. Copyright: Copyright 2008 Elsevier B.V., All rights reserved.",

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doi = "10.1016/j.cpc.2006.03.005",

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AU - Sofo, Jorge O.

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PY - 2006/7/1

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N2 - 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.

AB - 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.

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

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