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Calculation of Electronic Structure of Ordered and Disordered Binary (Ab) Alloys using the Lmto Parameters for Pure A And B Components

Published online by Cambridge University Press:  26 February 2011

S.K. Bose ,
J. KudrnovskÝ ,
O. Jepsen  and
O.K. Andersen
S.K. Bose
Affiliation:
Max-Planck-Institut für Festkörperforschung, 7000 Stuttgart 80, West Germany Physics Department, Brock University, St. Catharines, Ontario L2S 3A1, Canada
J. KudrnovskÝ
Affiliation:
Max-Planck-Institut für Festkörperforschung, 7000 Stuttgart 80, West Germany Institute of Physics, Czechoslovak Academy of Sciences, Prague, Czechoslovakia
O. Jepsen
Affiliation:
Max-Planck-Institut für Festkörperforschung, 7000 Stuttgart 80, West Germany
O.K. Andersen
Affiliation:
Max-Planck-Institut für Festkörperforschung, 7000 Stuttgart 80, West Germany
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Abstract

We discuss how, in the linear-muffin-tin-orbitals (LMTO) method, the potential parameters for an intermetallic compound can be estimated from those of the constituents. For ordered alloys we illustrate the scheme by comparing the electronic density of states (DOS) obtained in self-consistent calculations with that obtained with the potential parameters transferred from the pure components. Several examples are discussed. We discuss how the scheme can be used in performing almost self-consistent calculations for disordered alloys, and present some results obtained by using this scheme with the LMTO-CPA(coherent potential approximation) method.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 213: Symposium Q – High-Temperature Ordered Intermetallic Alloys IV , 1990 , 25
Copyright
Copyright © Materials Research Society 1991

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References

REFERENCES

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