First principles calculations of relationship between the Cu surface states and relaxations
First principles calculations of relationship between the Cu surface states and relaxations
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DOI：
10.1088/1009-1963/16/5/043
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发表时间：
2007-05
期刊：
影响因子：
--
通讯作者：
Yao-Ping Xie;Luo Ying;Shao-Jun Liu
中科院分区：
文献类型：
--
作者：
Yao-Ping Xie;Luo Ying;Shao-Jun Liu
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.
