The electronic structure of bulk GaAs1−xBix systems for different atomic configurations and Bi concentrations is calculated using density functional theory. The results show a Bi-induced splitting between the light-hole and heavy-hole bands at the Γ-point. We find a good agreement between our calculated splittings and experimental data. The magnitude of the splitting strongly depends on the local arrangement of the Bi atoms but not on the uni-directional lattice constant of the supercell. The additional influence of external strain due to epitaxial growth on GaAs substrates is studied by fixing the in-plane lattice constants.

中文翻译：

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大量稀释双胺中的价带分裂

使用密度泛函理论计算不同原子配置和 Bi 浓度的体 GaAs1-xBix 系统的电子结构。结果显示在 Γ 点处的轻空穴和重空穴带之间存在 Bi 诱导分裂。我们发现我们计算的分裂和实验数据之间有很好的一致性。分裂的幅度很大程度上取决于 Bi 原子的局部排列，而不取决于超胞的单向晶格常数。通过固定面内晶格常数，研究了外延生长对 GaAs 衬底造成的外部应变的额外影响。