Cu(111)表面原子和电子结构的第一性原理计算  

First-principles Calculation of Electronic Structures of Cu(111) Surface

作　　者：杨舜[1] 刘其军[1] 张金勇[1] 

机构地区：[1]西北工业大学材料学院,西安710072

出　　处：《西安工业大学学报》2009年第4期349-352,共4页Journal of Xi’an Technological University

摘　　要：采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,优化了体相铜的晶格参数,计算了体相铜的能带和态密度,在此基础上计算并分析了Cu(111)表面原子和电子的结构.计算得到Cu(111)面的表面能为1.387 J/m2,得到的结果和其他计算结果及实验值均能较好吻合.Electronic structures of bulk Cu and slab Cu （111） have been investigated using the plane waves ultrasoft pseudopotential technique based on the density functional theory （DFT）. The lattice parameter,band structure and density of states of the bulk Cu have been calculated, and then the electronic structures of Cu （111） surface have been studied. The calculated surface energy is 1. 387 J/ m2, which agrees with the previous works.

关 键 词：CU(111) 表面能 电子结构 第一性原理 

分 类 号：TN304.2[电子电信—物理电子学]