First principles calculations the Cu surface states of relationship between and relaxations  

作　　者：谢耀平 罗莹 刘绍军 

机构地区：[1]Department of Physics, Beijing Normal University, 100875 Beijing, China

出　　处：《Chinese Physics B》2007年第5期1429-1433,共5页中国物理B（英文版）

基　　金：Project substantially supported by the National Natural Science Foundation of China （Grant No 60471034） and partially by the National Natural Science Foundation of China and the Science Foundation of China Academy of Engineering Physics （Grant No 10576004）.

摘　　要：In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu（100）, Cu（110）, and Cu（111） surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.In this paper the relationship between the surface relaxations and the electron density distributions of surface states of Cu（100）, Cu（110）, and Cu（111） surfaces is obtained by first-principles calculations. The calculations indicate that relaxations mainly occur in the layers at which the surface states electrons are localized, and the magnitudes of the multilayer relaxations correspond to the difference of electron density of surface states between adjacent layers. The larger the interlayer relaxation is, the larger the difference of electron density of surface states between two layers is.

关 键 词：surface states RELAXATIONS first-principles calculation 

分 类 号：O482.53[理学—固体物理]