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.
Received: 28 December 2005
Revised: 20 October 2006
Accepted manuscript online:
PACS:
73.20.At
(Surface states, band structure, electron density of states)
Fund: 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
Cite this article:
Xie Yao-Ping(谢耀平), Luo Ying(罗莹), and Liu Shao-Jun(刘绍军) First principles calculations of relationship between the Cu surface states and relaxations 2007 Chinese Physics 16 1429
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