First‐principle investigation of the relaxed structure and electronic properties of the Cu(110) vicinal surface |
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Authors: | Yu Shu Jian‐Min Zhang Guo‐Hong Wang Ke‐Wei Xu |
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Institution: | 1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China;2. The Science Institute, Air Force Engineering University, Xian 710051, Shaanxi, PR China;3. State Key Laboratory for Mechanical Behavior of Materials, Xian Jiaotong University, Xian 710049, Shaanxi, PR China |
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Abstract: | We performed first‐principle calculations, by employing the ultrasoft pseudopotential plane‐wave (UPPW) method, for the multilayer relaxation and the local density of states (LDOS) of Cu(430) and its corresponding flat Cu(110) surfaces. The shift directions of the atoms in the terrace (layers 1–4), sub‐terrace (layers 5–7) and third‐terrace (layers 8–11) of the Cu(430) surface are similar to the layers 1, 2 and 3 of the Cu(110) surface, respectively. And the stepped surface changes to a flatter version with a thin compacted layer, including the topmost seven atomic layers and separating slightly from the underneath atomic layers. Because of a reduction in the coordination numbers (CNs),there is a sharp rise in the higher energy region and a slight reduction in the lower energy region of the LDOSfor the topmost three layer atoms of the Cu(430) surface and the first layer atom of the Cu(110) surface. The shape of the LDOS of the corresponding layer with the same CN is similar for both the surfaces. Copyright © 2009 John Wiley & Sons, Ltd. |
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Keywords: | first‐principle calculations the multilayer relaxations the local density of states stepped surface |
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