结构对Friedel振荡影响的第一性原理研究  

First-principles Study of the Influence of the Structure on the Friedel Oscillations

作　　者：王建军[1] 赵慧仙[1] 李金铭[1,2] 孙强[1] 贾瑜[1] 

机构地区：[1]郑州大学物理工程学院,郑州450001 [2]河南教育学院物理系,郑州450014

出　　处：《郑州大学学报（理学版）》2009年第3期38-42,共5页Journal of Zhengzhou University:Natural Science Edition

基　　金：国家自然科学基金资助项目;编号10874154

摘　　要：基于密度泛函理论,采用广义梯度近似的方法计算了面心立方结构金属Al(100)、Al(110)、Al(111)3个块体截断面的电荷分布情况,研究了这3个表面的Friedel振荡.研究发现,不同表面的Friedel振荡差别显著;它们与基于Jellium模型的Friedel振荡差别也很大.通过进一步与Na的Friedel振荡比较发现,不同原子结构的金属,其Friedel振荡相差也很大,表明晶体结构和原子结构对Friedel振荡有显著的影响.First-Principles calculations have been carried out to study the behavior of Friedel oscillations near Al (100),(110),and (111) surfaces based on density functional theory (DFT). It is found that the difference of the Friedel oscillations is very significant among the surfaces,and the diversity is also great between results based on the real lattice calculations and the Jellium model. By further comparison with the Friedel oscillations on Na surfaces,it is found that the Friedel oscillations on the Al surfa...

关 键 词：第一性原理 Friedel振荡 Jellium模型 驰豫 

分 类 号：O641.1[理学—物理化学]