First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. I. Self-consistent energy bands, charge densities, and effective masses
First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. I. Self-consistent energy bands, charge densities, and effective masses
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DOI：
10.1103/physrevb.24.3393
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发表时间：
1981-09
影响因子：
3.7
通讯作者：
C. S. Wang;B. M. Klein
中科院分区：
文献类型：
--
作者：
C. S. Wang;B. M. Klein
利用高斯轨道法与局域密度形式的交换相关泛函的线性组合，测定了Si、Ge和zn -闪锌矿的GaP、GaAs、ZnS和ZnSe的自洽电子结构。一个完全一般形式的空间依赖势已经被用来准确地描述在四面体环境中的成键特性。给出了价带和导带能量、态密度、有效质量和电荷密度的计算结果。与以前的计算和光发射测量结果进行了比较。一个惊人的结果是，局部密度理论低估了大约30%或更多的光学带隙，尽管一般的导电带拓扑结构是好的。理论价带能、电荷密度、电子和空穴有效质量也与实验结果吻合较好。本文将利用本文给出的能量和波函数来确定这些材料的光学性质。
The self-consistent electronic structures of Si, Ge, and zinc-blende GaP, GaAs, ZnS, and ZnSe have been determined using the linear combination of Gaussian orbitals method with a local-density form of the exchange-correlation functional. A completely general form of the spatial dependence of the potential has been used to describe accurately the bonding character in the tetrahedral environment. Results are presented for the valence-and conduction-band energies, densities of states, effective masses, and charge densities. Comparisons are made with previous calculations and with photoemission measurements. A striking result is that the local-density theory underestimates the optical band gaps by approximately 30% or more, although the general conduction-band topology is good. The theoretical valence-band energies, charge densities, and electron and hole effective masses are also in good agreement with experiment. The energies and wave functions presented here are used to determine the optical properties of these materials in the following paper.