Linear optical properties of solids within the full-potential linearized augmented planewave method
Linear optical properties of solids within the full-potential linearized augmented planewave method
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DOI：
10.1016/j.cpc.2006.03.005
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发表时间：
2006-07-01
影响因子：
6.3
通讯作者：
Sofo, Jorge O.
中科院分区：
文献类型：
--
作者：
Ambrosch-Draxl, Claudia;Sofo, Jorge O.
提出了一种用全电子全势能线性化增广平面波(LAPW)方法计算线性光学性质的方案。总结了在随机相位近似下推导介电张量的理论背景。详细计算了LAPW基下的动量矩阵元，给出了带间和带内对介电张量的贡献。作为一个例子，形式主义被应用于铝。该程序作为WIEN2k代码中的一个模块提供。(C)2006爱思唯尔B.V.保留所有权利。
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.