Linear optical properties in the projector-augmented wave methodology -: art. no. 045112
Linear optical properties in the projector-augmented wave methodology -: art. no. 045112
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DOI：
10.1103/physrevb.73.045112
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发表时间：
2006-01-01
影响因子：
3.7
通讯作者：
Bechstedt, F
中科院分区：
文献类型：
--
作者：
Gajdos, M;Hummer, K;Bechstedt, F
在这项工作中，我们推导了在投影器增广波(PAW)方法中与频率相关的微观极化率矩阵头部的封闭表达式。与以前的应用相反，使用了纵向表达式，导致介电性质在很大程度上与施加的电势无关。通过比较几种立方半导体和一种绝缘体，即Si、SiC、AlP、GaAs和金刚石(C)的极化率矩阵的纵向和横向表达式，证明了该方法的改进精度。这种方法很容易推广到更复杂的非局域哈密顿量，或包括随机相或密度泛函近似中的局域场效应的宏观介电矩阵的计算，这是对上述模型系统的证明。进一步，将密度泛函微扰理论推广到PAW方法，并与导带态求和法的计算结果进行了比较。
In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous applications, the longitudinal expression is utilized, resulting in dielectric properties that are largely independent of the applied potentials. The improved accuracy of the present approach is demonstrated by comparing the longitudinal and transversal expressions of the polarizability matrix for a number of cubic semiconductors and one insulator, i.e., Si, SiC, AlP, GaAs, and diamond (C), respectively. The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems. Furthermore, density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states.