论文标题
部分可观测时空混沌系统的无模型预测
Empirical Tight-Binding Parameters for Wurtzite group III-V(non-Nitride) and IV Materials
论文作者
论文摘要
当转移到六边形多型时，许多常用的邻居紧密结合模型通常会导致带状结构不准确。所得的带镜系统在系统上太小，在某些情况下，计算可能会错误地预测Wurtzite多型型的金属。我们已经计算了一组$ \ rm spds^*$紧密的结合参数，用于非氮化物III-V和V组半导体的六边形阶段，适合实验性数据和经验伪电位计算。我们的拟合过程将参数限制为尽可能接近立方多型的参数，以使参数最大地传递。当与现有的立方参数结合使用时，我们的参数提供了一个模型，适用于对包含Wurtzite和Zincblende晶体相的多型异质结构的电子结构进行建模。
Many commonly used nearest neighbor tight binding models for cubic semiconductors often result in inaccurate band structures when transferred to hexagonal polytypes. The resulting bandgaps are systematically too small, and in some cases calculations may erroneously predict a metal for the wurtzite polytype. We have calculated a set of $\rm spds^*$ tight binding parameters for the hexagonal phases of non-nitride III-V and group V semiconductors fit to experimental data and empirical pseudopotential calculations. Our fitting procedure constrains the parameters to be as close as possible to those for the cubic polytype so as to make the the parameters maximally transferable. Our parameters, when combined with the existing cubic parameters, provide a model suitable for modeling the electronic structure of polytypic heterostructures containing both the wurtzite and zincblende crystal phases.
