Hostname: page-component-8448b6f56d-gtxcr Total loading time: 0 Render date: 2024-04-16T06:29:10.618Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

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