Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations

作     者：J. Zabloudil R. Hammerling L. Szunyogh P. Weinberger 

作者机构：Center for Computational Material Science Vienna University of Technology Getreidemarkt 9/134 A-1060 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》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2006年第73卷第11期

页      面：115410-115410页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：The full-charge-density screened Korringa-Kohn-Rostoker method is described and applied to calculate bulk and surface energies of transition metals. It is demonstrated that due to a truncated angular momentum expansion of the shape functions, the otherwise ultimate freedom of adding a constant to the potential in all space leads, in particular close to the cell boundaries, to potentials of fairly different shapes. Thus a dependence on this constant potential shift emerges for the calculated bulk total energies, equilibrium volumes, and bulk moduli, as well as for the surface energies and the work functions. A reasonable choice for the constant shift seems to set the bulk potential at the muffin-tin radius to zero. By making this choice the calculations give results that are in very good agreement to those calculated by other full-charge-density or full-potential methods.