BxIn1-xAs能带结构和bowing参数的研究

Use the first principle calculate method in the generalized gradient approximation (GGA) to deal with exchange relevancy energy between electron. According to symmetry on position of replaced atom, analyze the probability of replacing mode, using principle average probability.Theoretically research zinc blende structure compound BxIn1-xAsˇs Band gap value in different compose of B, when not including stress, the conclusion is that: when the value of B is low, the band gap of BxIn1-xAs is wide, and use Vegard theorem to calculate bowing parameters of the ternary compound, educe that BxIn1-xAs has obvious bowing phenomena, maybe the reason is the large lattice mismatch between their relative binary alloys, this conclusion is very important for the heterogeneity extension growth of BxIn1-xAs.