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.
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页码：24 / 38
页数：15
相关论文
共 29 条
  • [1] Abramowitz M., 1970, HDB MATH FUNCTIONS
  • [2] Locally self-consistent Green's function approach to the electronic structure problem
    Abrikosov, IA
    Simak, SI
    Johansson, B
    Ruban, AV
    Skriver, HL
    [J]. PHYSICAL REVIEW B, 1997, 56 (15) : 9319 - 9334
  • [3] Andersen O K, 1985, HIGHLIGHTS CONDENSED
  • [4] Andersen O.K., 1994, Lectures on Methods of Electronic Structure Calculation, Engineering Materials and Processes
  • [5] Andersen O.K., 1986, Electronic band structure and its applications, DOI DOI 10.1007/3540180982_1
  • [6] Third-generation TB-LMTO
    Andersen, OK
    Arcangeli, C
    Tank, RW
    Saha-Dasgupta, T
    Krier, G
    Jepsen, O
    Dasgupta, I
    [J]. TIGHT-BINDING APPROACH TO COMPUTATIONAL MATERIALS SCIENCE, 1998, 491 : 3 - 34
  • [7] ANDERSEN OK, UNPUB
  • [8] ANDERSEN OK, 1992, APPL MULTIPLE SCATTE
  • [9] ARCANGELI C, UNPUB
  • [10] Full-potential KKR calculations for metals and semiconductors
    Asato, M
    Settels, A
    Hoshino, T
    Asada, T
    Blügel, S
    Zeller, R
    Dederichs, PH
    [J]. PHYSICAL REVIEW B, 1999, 60 (08): : 5202 - 5210
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