铝中空位形成能计算时的原胞尺寸等参数效应

使用第一原理赝势法计算简单金属铝中空位的形成能，详细讨论空位形成能的理论计算值与所用超原胞大小、k点数等参数的关系.结果显示，使用第一原理的超原胞方法计算单个空位的形成能时，超原胞的大小应取到百余个原子.用108个原子的超原胞进行计算时，所得结果与实验值符合很好. 关键词：

DEPENDENCE OF THE AB INITIO VACANCY FORMATION ENERGY IN METAL ALUMINUM ON THE UNIT CELL SIZE

The vacancy formation energy in metal Al have been computed by a first-principles pseudopotential method. The dependence of the calculated vacancy formation energy on the supercell size and k point sampling set have been studied in detail. Our results show that the atomic sites in the supercell should reach about 100 in order to have a convergent theoretical value for the vacancy formation energy in Al. The theoretical value using a supercell of 108 atomic sites is in excellent agreement with experimental data.