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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

  • S.K. Bose (a1) (a2), J. KudrnovskÝ (a1) (a3), O. Jepsen (a1) and O.K. Andersen (a1)

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.

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References

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1. Andersen, O.K., Jepsen, O., and Šob, M., in Electronic Structure and Its Applications, edited by Yussouff, M. (Springer, Berlin, 1987). p.1.
2. KudrnovskÝ, J. and Drchal, V., Phys. Rev. B41, 7515 (1990);
Solid State Commun. 70, 577 (1989).
3. Andersen, O.K., Jepsen, O., and Glötzel, D., in Proceedings of the International School “Enrico Fermi”, Course 86, 59 (1985).
4. Papaconstantopoulos, D.A., Phys. Rev. B1 1, 4801 (1975);
da Silva, EZ., Strange, P., Temmerman, W.M., and Gyorffy, B.L., Phys. Rev. B36, 3015 (1987).
5. Weinberger, P., Boring, A.M., Albers, R.C., and Temmerman, W.M., Phys. Rev. B38, 5357 (1988).
6. Bose, S.K., KudrnovskÝ, J., Jepsen, O., and Andersen, O.K., this volume; Phys. Rev. B,to be published.

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