Ab initio studies of electric transport in terms of the real space Kubo-Greenwood equation

作     者：K. Palotás B. Lazarovits L. Szunyogh P. Weinberger 

作者机构：Center for Computational Materials Science Technical University Vienna A-1060 Gumpendorferstr. 1.a. Vienna Austria Department of Theoretical Physics and Center for Applied Mathematics and Computational Physics Budapest University of Technology and Economics Budafoki út 8. H-1521 Budapest Hungary 

出 版 物：《Physical Review B》 (物理学评论B辑：凝聚态物质与材料物理学)

年 卷 期：2003年第67卷第17期

页      面：174404-174404页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

主　　题：.real space real-space Electrical transport Fe and Co Kubo-Greenwood bulk alloys layer of Ag 

摘      要：We propose a method suitable to describe electrical transport properties of nanostructures. In this approach a Green’s function embedding technique based on the fully relativistic spin-polarized Korringa-Kohn-Rostoker method and the coherent potential approximation is combined with a real-space formulation of the Kubo-Greenwood equation. We present calculations for the Ag(100) surface, Ag bulk, two types of CuPt bulk alloys in the “large cluster limit as well as finite Fe and Co chains embedded into the surface layer of Ag(100) in order to illustrate the reliability and applicability of this approach.