Effective interatomic interactions in inhomogeneous semi-infinite systems

V. Drchal, J. Kudrnovský, L. Udvardi, P. Weinberger, A. Pasturel

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

The parameters entering the effective Ising model of disordered alloys with nonuniform composition at the sample surface are derived within the framework of the generalized perturbation method. The tight-binding version of the linear-muffin-tin-orbital method and its generalization to inhomogeneous alloys is used to describe the electronic structure in the local-density approximation, while the semi-infinite nature of the problem is included via the surface Greens-function approach. The method is applied to evaluate the site-diagonal terms of the Ising model as well as the effective interatomic interactions between sites within and between top layers up to the fourth-nearest neighbors of the fcc (001) face of the transition-metal alloys Pd50Rh50 and Ag50Pd50.

Original languageEnglish
Pages (from-to)14328-14334
Number of pages7
JournalPhysical Review B
Volume45
Issue number24
DOIs
Publication statusPublished - 1992

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Ising model
Transition metal alloys
Local density approximation
Tin
Green's function
Electronic structure
interactions
tin
Green's functions
Chemical analysis
transition metals
electronic structure
orbitals
perturbation
approximation

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Effective interatomic interactions in inhomogeneous semi-infinite systems. / Drchal, V.; Kudrnovský, J.; Udvardi, L.; Weinberger, P.; Pasturel, A.

In: Physical Review B, Vol. 45, No. 24, 1992, p. 14328-14334.

Research output: Contribution to journalArticle

Drchal, V, Kudrnovský, J, Udvardi, L, Weinberger, P & Pasturel, A 1992, 'Effective interatomic interactions in inhomogeneous semi-infinite systems', Physical Review B, vol. 45, no. 24, pp. 14328-14334. https://doi.org/10.1103/PhysRevB.45.14328
Drchal, V. ; Kudrnovský, J. ; Udvardi, L. ; Weinberger, P. ; Pasturel, A. / Effective interatomic interactions in inhomogeneous semi-infinite systems. In: Physical Review B. 1992 ; Vol. 45, No. 24. pp. 14328-14334.
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