论文标题
30波段K.P模型的不变扩展及其III-V化合物的参数
Invariant expansion of the 30-band k.p model and its parameters for III-V compounds
论文作者
论文摘要
在这项工作中，我们为TD点组的全区域30波段K.P Hamiltonian提供了现成的对称不变扩展。为了找到各自的参数，在最先进的密度功能理论（DFT）方法中计算了III-V材料的带结构，然后将其用作调整K.P频段的目标。对于所有经过测试的锌混合III-V半导体，K.P模型与DFT谱带结构的令人满意的一致性已经达到。到目前为止，许多参数的值尚不知道。我们还将拟合的K.P参数与使用直接从DFT获得的动量矩阵元素计算的值进行了比较。
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.
