GaAs能带的非局域势计算

Nonlocal Pseudopotential Calculation for Bands of GaAs

本文用紧束缚方法计算了GaAs的能带,计算中采用了每原子四个S-P Slater轨道为基函数,并考虑了晶体赝势的非局域性,与Pandey等[1]的精确结果比较,价带和导带能较好地符合,但个别导带能量的误差稍大些。

The Tight-Binding method is used to calculate the bands for GaAs. In this calculation, a four-state per-atom s-p basis set of Slater orbitals are used and the nonlocality of the crystal pseudopotential is taken into account. The valence and conduction bands were in agreement with Pandey et al. But. there was less accuracy of energy for some conduction bands.