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

被引：1421

作者：

Ambrosch-Draxl, Claudia

Sofo, Jorge O.

机构：

[1] Univ Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria

[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

[3] Penn State Univ, Davey Lab 104, Mat Res Inst, University Pk, PA 16802 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2006年 / 175卷 / 01期

基金：

奥地利科学基金会;

关键词：

D O I：

10.1016/j.cpc.2006.03.005

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：1 / 14

页数：14

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