铝单晶价电子能带结构的第一性原理计算研究

A Study on First-Principles of the Band Structure of Valence Electrons for Single Crystal Al

基于密度泛函理论框架下平面波赝势法的VASP软件包,根据任意给定的一个晶胞棱边长度在原胞内求解Kohn-Sham方程,在计算得到的4.05A°这个晶格常数的基础上,分析计算了铝晶体的能带结构,其结构图和前人所得到的结果相符,同时还得到了铝的价电子具有较大的非局域性、共价性强的特点.

The energy band structure of aluminous crystal is analyzed according to the lattice constant of 4.05A , which is computed by means of solving Kohn-Sham equation for a primitive cell, with an arbitrary arras length of crystal cell, using plane wave-pseudo potential method based on density functional theory with VASP procedure package. All the results show that the structure chart of Al is consonant with the former ones. The delocalization of AI valence electrons is relatively strong and covalence of it is strong.