Order- N Green's Function Technique for Local Environment Effects in Alloys

I. A. Abrikosov, A. M. N. Niklasson, S. I. Simak, B. Johansson, Andrei Ruban, Hans Lomholt Skriver

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Abstract

We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally self-consistent multiple scattering method and the coherent potential approximation are two simple limits of our general formulation. The efficiency and the excellent convergence properties of the method are demonstrated in calculations for two alloy systems, Cu-Zn and Rh-Pd.
Original languageEnglish
JournalPhysical Review Letters
Volume76
Issue number22
Pages (from-to)4203-4206
ISSN0031-9007
DOIs
Publication statusPublished - 1996

Bibliographical note

Copyright (1996) American Physical Society.

Keywords

  • APPROXIMATION
  • TRANSITION
  • PD
  • PHASE-STABILITY
  • RANDOM SUBSTITUTIONAL ALLOYS
  • TOTAL-ENERGY

Cite this

Abrikosov, I. A., Niklasson, A. M. N., Simak, S. I., Johansson, B., Ruban, A., & Skriver, H. L. (1996). Order- N Green's Function Technique for Local Environment Effects in Alloys. Physical Review Letters, 76(22), 4203-4206. https://doi.org/10.1103/PhysRevLett.76.4203
Abrikosov, I. A. ; Niklasson, A. M. N. ; Simak, S. I. ; Johansson, B. ; Ruban, Andrei ; Skriver, Hans Lomholt. / Order- N Green's Function Technique for Local Environment Effects in Alloys. In: Physical Review Letters. 1996 ; Vol. 76, No. 22. pp. 4203-4206.
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Abrikosov, IA, Niklasson, AMN, Simak, SI, Johansson, B, Ruban, A & Skriver, HL 1996, 'Order- N Green's Function Technique for Local Environment Effects in Alloys', Physical Review Letters, vol. 76, no. 22, pp. 4203-4206. https://doi.org/10.1103/PhysRevLett.76.4203

Order- N Green's Function Technique for Local Environment Effects in Alloys. / Abrikosov, I. A.; Niklasson, A. M. N.; Simak, S. I.; Johansson, B.; Ruban, Andrei; Skriver, Hans Lomholt.

In: Physical Review Letters, Vol. 76, No. 22, 1996, p. 4203-4206.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Order- N Green's Function Technique for Local Environment Effects in Alloys

AU - Abrikosov, I. A.

AU - Niklasson, A. M. N.

AU - Simak, S. I.

AU - Johansson, B.

AU - Ruban, Andrei

AU - Skriver, Hans Lomholt

N1 - Copyright (1996) American Physical Society.

PY - 1996

Y1 - 1996

N2 - We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally self-consistent multiple scattering method and the coherent potential approximation are two simple limits of our general formulation. The efficiency and the excellent convergence properties of the method are demonstrated in calculations for two alloy systems, Cu-Zn and Rh-Pd.

AB - We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally self-consistent multiple scattering method and the coherent potential approximation are two simple limits of our general formulation. The efficiency and the excellent convergence properties of the method are demonstrated in calculations for two alloy systems, Cu-Zn and Rh-Pd.

KW - APPROXIMATION

KW - TRANSITION

KW - PD

KW - PHASE-STABILITY

KW - RANDOM SUBSTITUTIONAL ALLOYS

KW - TOTAL-ENERGY

U2 - 10.1103/PhysRevLett.76.4203

DO - 10.1103/PhysRevLett.76.4203

M3 - Journal article

VL - 76

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EP - 4206

JO - Physical Review Letters

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SN - 0031-9007

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Abrikosov IA, Niklasson AMN, Simak SI, Johansson B, Ruban A, Skriver HL. Order- N Green's Function Technique for Local Environment Effects in Alloys. Physical Review Letters. 1996;76(22):4203-4206. https://doi.org/10.1103/PhysRevLett.76.4203