First principles calculations of relationship between the Cu surface states and relaxations |
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| Authors: | Xie Yao-Ping Luo Ying Liu Shao-Jun |
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| Affiliation: | Department of Physics, Beijing Normal University, 100875 Beijing, China |
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| Abstract: | In this paper the relationship between the surface relaxations and the electrondensity distributions of surface states of Cu(100), Cu(110), and Cu(111)surfaces is obtained by first-principles calculations. The calculationsindicate that relaxations mainly occur in the layers at which the surfacestates electrons are localized, and the magnitudes of the multilayerrelaxations correspond to the difference of electron density ofsurface states between adjacent layers. The larger the interlayer relaxationis, the larger the difference of electron density of surface states betweentwo layers is. |
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| Keywords: | surface states relaxations first-principlescalculation |
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