The structural and electronic properties of zinc-blende GaAs were calculated within the framework of plane-wave density-functional theory code JDFTx by using Becke 86 in 2D and PBE exchange-correlation functionals from libXC. The standard optimized norm-conserving Vanderbilt pseudopotentials were used to calculate optimized lattice constants, band gap and spin–orbit (SO) split-off parameter. The calculated values of optimized lattice constants and direct band gap are in satisfactory agreement with other published theoretical and experimental findings. By including SO coupling, conduction bands and valence bands were studied under parabolicity to calculate effective masses. The calculated values of effective masses and SO split-off parameter are in satisfactory agreement with most recent findings. This study will be useful for more computational studies related to semiconductor spintronic devices.

中文翻译：

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k$$\cdot$$p方法在联合密度泛函理论得到的GaAs能带结构中的应用

闪锌矿 GaAs 的结构和电子特性是在平面波密度泛函理论代码 JDFTx 的框架内通过使用 2D 中的 Becke 86 和来自 libXC 的 PBE 交换相关泛函计算的。标准优化的范数守恒范德比尔特赝势用于计算优化的晶格常数、带隙和自旋轨道 (SO) 分裂参数。优化晶格常数和直接带隙的计算值与其他已发表的理论和实验结果令人满意地一致。通过包括 SO 耦合，在抛物线下研究导带和价带以计算有效质量。有效质量和 SO 分离参数的计算值与最近的发现一致。