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Effective Interatomic Interactions VIA The TB-LMTO Method

Published online by Cambridge University Press:  10 February 2011

V. Drchal ,
J. Kudrnovský ,
A. Pasturel ,
I. Turek ,
P. Weinberger ,
A. Gonis  and
P. E. A. Turchi
V. Drchal
Affiliation:
Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-180 40 Praha 8, Czech Republic Institute for Technical Electrochemistry, Technical University of Vienna, Getreidemarkt 9, A-1060 Vienna, Austria
J. Kudrnovský
Affiliation:
Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, CZ-180 40 Praha 8, Czech Republic Institute for Technical Electrochemistry, Technical University of Vienna, Getreidemarkt 9, A-1060 Vienna, Austria
A. Pasturel
Affiliation:
Experimentation Numérique, Maison des Magistères, CNRS, BP 166, 38042 Grenoble Cedex, France
I. Turek
Affiliation:
Institute of Physics of Materials, Academy of Sciences of the Czech Republic, Žižkova 22, CZ-616 62 Brno, Czech Republic
P. Weinberger
Affiliation:
Institute for Technical Electrochemistry, Technical University of Vienna, Getreidemarkt 9, A-1060 Vienna, Austria
A. Gonis
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
P. E. A. Turchi
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550, U.S.A.
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Abstract

The energetics of metallic alloys, their surfaces or interfaces, and magnetic multilayers is studied in terms of effective interatomic (or interlayer) interactions that are determined from ab initio electronic structure calculations using the TB-LMTO method combined with the coherent potential approximation and the method of surface Green functions. First the theoretical background (force theorem, Lloyd formula, generalized perturbation method for bulk and surfaces, vertex cancellation theorem, method of infinitesimal rotations) is discussed, and then the applications to the phase stability of bulk alloys, surface segregation in disordered alloys, magnetism-induced ordering in two- and three-dimensional systems, phase diagram of two-dimensional alloys, interlayer exchange coupling in metallic multilayers, and the construction of Heisenberg-like Hamiltonians for magnetic systems are presented.

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References

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