Cu低维体系的结构和电子性质  

Structure and electronic properties of the low-dimensional copper systems

作　　者：王贵春[1] 袁建民[1] 

机构地区：[1]国防科技大学应用物理系,长沙410073

出　　处：《物理学报》2003年第4期970-977,共8页Acta Physica Sinica

基　　金：国家自然科学基金 (批准号 :199740 75和 5 99710 64 );国家杰出青年基金 (批准号 :10 0 2 5 416)资助的课题~~

摘　　要：基于密度泛函理论 ,选择generalizedgradientapproximation(缩写为GGA)交换作用势 ,使用自洽场全势的线性缀加平面波方法 ,计算了Cu原子组成的 5种不同体系 ,包括面心立方晶体 ,两种原子面和两种原子链 .结果显示 ,平面正六边形晶格要比正方形晶格从能量上更加稳定 ,原子最近邻距离稍长 ;而平面锯齿形原子链与直线形原子链相比也有类似的计算结果 .计算还发现 ,锯齿形原子链中的电子态密度表现异常 ,能带出现间隙 .另外 ,对比不同体系的态密度和结构 。Five different copper structures I including atomic chains atomic monolayers and bulk crystal, have been calculated by full-potential augmented plane wave method. For atomic mono-layers, the hexagon structure was found to be energetic favourable compared with the square structure, and the nearest bond length was also longer. For atomic chains, the same result has been obtained when the equilateral zigzag structure was compared with the linear structure. The calculated density of states (DOS) of the zigzag structure showed some unusual properties, and a band gap has been found. The DOS has been analyzed for different structures to find the relations between the electronic properties and the atomic structures.

关 键 词：量子限制 原子构型 Cu低维体系 电子性质 电子结构 平面波方法 密度泛函理论 原子链 量子力学 

分 类 号：O488[理学—固体物理]