Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/14087
Title: Multilayer relaxations on high-miller-index metal surfaces
Authors: SUN YIYANG
Keywords: Multilayer relaxation; High-Miller-index surface; Stepped surface; Low-energy electron diffraction; Density-functional theory; Pseudopotential
Issue Date: 18-Aug-2004
Source: SUN YIYANG (2004-08-18). Multilayer relaxations on high-miller-index metal surfaces. ScholarBank@NUS Repository.
Abstract: The structures of Cu(210) and Fe(310) have been studied by quantitative LEED analyses and first-principles pseudopotential calculations. It is demonstrated that the layer-doubling method works well for high-index transition metal surfaces with interlayer spacings down to about 0.8 A. The structures obtained from the two techniques on both surfaces show good consistency. This indicates that the pseudopotential plane-wave method is a reliable tool for studying the structures of high-index transition metal surfaces. By observing the existing results from several high-index Cu surfaces, an empirical rule for multilayer relaxations on open metal surfaces is proposed. For checking the validity of this rule, pseudopotential calculations have been carried out on surfaces of various materials and structures. It is shown that the proposed rule is obeyed on all these surfaces.
URI: http://scholarbank.nus.edu.sg/handle/10635/14087
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