中国物理B ›› 2007, Vol. 16 ›› Issue (5): 1429-1433.doi: 10.1088/1009-1963/16/5/043

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

谢耀平, 罗莹, 刘绍军   

  1. Department of Physics, Beijing Normal University, 100875 Beijing, China
  • 收稿日期:2005-12-28 修回日期:2006-10-20 出版日期:2007-05-20 发布日期:2007-05-20
  • 基金资助:
    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

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

Xie Yao-Ping(谢耀平), Luo Ying(罗莹)†, and Liu Shao-Jun(刘绍军)   

  1. Department of Physics, Beijing Normal University, 100875 Beijing, China
  • Received:2005-12-28 Revised:2006-10-20 Online:2007-05-20 Published:2007-05-20
  • Supported by:
    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

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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.

Abstract: 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.

Key words: surface states, relaxations, first-principles calculation

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
68.47.De (Metallic surfaces) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.20.Fz (Weak or Anderson localization)