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本文根据闪锌矿-金刚石结构的有序-无序相变模型,引入序参量M,在改进的虚晶格近似下,利用从第一性原理出发的自治LMTO-ASA方法,研究了(GaAs)_(1-x)Ge_(2x)半导体合金的电子结构和基态性质.计算结果与现有的非自治计算结果和实验结果进行了比较.计算表明,合金材料中轻、重空穴有效质量依赖于合金的有序度.计算也表明合金材料的晶格常数和体弹性模量将随组份x变化而呈现类似“V”形变化.这都说明,在有序和无序的组份区域,合金性质随组份的变化规律是不同的,应分区描述.
In this paper, according to the order-disorder transformation model of sphalerite-diamond structure, the order parameter M is introduced. By using the modified LMTO-ASA method based on the improved virtual lattice approximation, ) Electronic structure and ground state properties of _ (1-x) Ge_ (2x) semiconductor alloys.The calculated results are compared with the existing non-self-calculated and experimental results.The calculated results show that the effective mass of light and heavy holes Depending on the degree of ordering of the alloy.The calculations also show that the lattice constant and bulk modulus of the alloy material will exhibit a similar “V” shape change as a function of component x This shows that in ordered and unordered components Region, the nature of the alloy with the composition of the law is different, should be sub-area description.