III-V化合物30带k.p模型及其参数的不变展开
Invariant expansion of the 30-band k.p model and its parameters for III-V compounds
摘要：
在这项工作中，我们推导出一个现成的对称不变的扩展的全区域30带k.p哈密顿的Td点群。为了找到相应的参数，在最先进的密度泛函理论（DFT）方法内计算III-V族材料的能带结构，并且接下来用作调整k.p能带的目标。对于所有测试的锌Ⅲ-Ⅴ族半导体，k.p模型与DFT能带结构都达到了令人满意的一致。许多参数的值至今还不知道。我们还比较了拟合的k.p参数与直接从DFT获得的动量矩阵元素计算的值。
英文摘要：
In this work we derive a ready-to-use symmetry invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group. In order to find respective parameters, the band structures of III-V materials were calculated within a state-of-the-art Density Functional Theory (DFT) approach and used next as targets to adjust the k.p bands. A satisfactory agreement of the k.p model with the DFT band structures, for all the tested zinc blende III-V semiconductors, has been achieved. Values of many of the parameters have not been known so far. We also compare the fitted k.p parameters with the values calculated using momentum matrix elements obtained directly from the DFT.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
