铜薄膜中空位的计算机模拟

Computer Simulation of Vacancy in Copper Thin Film

使用基于局域密度泛函理论的第一性原理赝势法,对6原子层厚铜薄膜中的空位进行了计算机模拟研究,计算出薄膜表面层、次表层和第三层中空位的形成能分别是0.69,0.82和1.00 eV。作为对比,计算得到体材料中空位的形成能是1.04 eV。并详细分析了空位近邻原子的驰豫情况。计算所得到结果与实验数据基本一致。

Ab initio method with pseudopotentials theory based on the local density functional theory has been used to investigate the bulk Cu and six- layer copper thin film. The vacancy formation energy of Cu（111） thin film and bulk Cu have been calculated. Calculated formation energy of mono - vacancy in the top three layers of the thin film are 0. 69eV ,0.82eV and 1.00eV respectively, and the formation energy of bulk Cu is 1.04eV. Meantime, the relaxation action of the neighbor atoms around the vacancy are analyzed in detail. The results of calculation are found to be in good agreement with the experimental measurements.