Application of the exact muffin-tin orbitals theory:: the spherical cell approximation

被引：329

作者：

Vitos, L ^{[1
]}

Skriver, HL

Johansson, B

Kollár, J

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[3] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

[4] Res Inst Solid State Phys, H-1525 Budapest, Hungary

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 18卷 / 01期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/S0927-0256(99)00098-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a self-consistent electronic structure calculation method based on the exact muffin-tin orbitals (EMTO) theory developed by O.K. Andersen, O. Jepsen and G. Krier [in: V. Kumar, O.K. Andersen, A. Mookerjee (Eds.), Lectures on Methods of Electronic Structure Calculations, Word Scientific, Singapore, 1994, pp. 63-124] and O.K. Andersen, C. Arcangeli, R.W. Tank, T. Saha-Dasgupta, G. Krier, O. Jepsen and I. Dasgupta [Mater. Res. Sec. Symp. Proc. 491 (1998) 3-34]. The EMTO theory can be considered as an improved screened KKR (Korringa-Kohn-Rostoker) method which is able to treat large overlapping potential spheres. Within the present implementation of the EMTO theory the one-electron equations are solved exactly using Green's function formalism, and Poisson's equation is solved within the spherical cell approximation (SCA). To demonstrate the accuracy of the SCA-EMTO method, test calculations have been carried out. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：24 / 38

页数：15

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