First‐principle investigation of the relaxed structure and electronic properties of the Cu(110) vicinal surface

Abstract

AbstractWe 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.