高压下GaAs的电子结构的从头计算

应用密度泛函理论从头计算了不同压强下半导体GaAs闪锌矿结构的电子结构,得到了各个高压下平衡时晶格常数、总能量、键长和能带结构等性质,并且获得了直接带隙结构向间接带隙结构转化的临界压强为8.65 GPa, 与实验值符合得很好,结合实验值详细地讨论了高压下GaAs的电子结构以及电学性质.

Ab initio calculations of electronic structure of GaAs under high pressure

In this paper, the electronic structures of GaAs crystal with the zincblende (ZB) structure are investigated by ab initio plane-wave pseudopotential density functional theory method. The lattice parameters, the total energy, the bond distances and the energy band structures under different pressures are obtained. Furthermore, we get that the pressure 8.65GPa can result in the change from the direct band gap structure to the indirect band gap structure, which is in good agreement with the experimental data. The electronic structures and properties are discussed by comparing with the experimental results.