Summary
We have extended the well-known relativistic KKR-CPA theory up tol≤3 angular momentum, in order to make this framework suitable to deal with rare-earth alloys. However, such an extension has also relevance in judging the convergence of the KKR-CPA calculations even for those atomic species with empty valencef-states. To do that we worked out the transformation from the usual real spherical harmonics to the cubic double-point group representatin. We have tested the present theory and corresponding codes by computing the electronic structure of Cu0.75−Au0.25 and by comparing our results with earlierl≤2 R-KKR-CPA calculations. In order to reduce the large amount of computing time required, we have also used a new technique for the Brillouin zone integration.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
G. M. Stocks, W. M. Temmerman andB. L. Gyorffy:Phys. Rev. Lett.,41, 339 (1978).
See, for instance,G. M. Stocks andA. Gonis (Editors):Alloy Phase Stability, NATO ASI Series (Kluwer Ac. Publ., Boston, Mass., 1989).
D. D. Johnson, D. M. Nicholson, F. J. Pinski, B. L. Gyorffy andG. M. Stocks:Phys. Rev. Lett.,56, 2088 (1986).
B. L. Gyorffy, D. D. Johnson, F. J. Pinski, D. M. Nicholson andG. M. Stocks: inAlloy Phase Stability, NATO ASI Series, edited byG. M. Stocks andA. Gonis (Kluwer Ac. Publ., Boston, Mass., 1989), p. 421.
J. Wadsworth, B. L. Gyorffy andG. M. Stocks: inHigh Temperature Alloys: Theory and Design, edited byJ. O. Stiegler (Metallurgical Society of AIME, Warrendale, PA, 1984), p. 183.
G. M. Stocks andH. Winter: inThe Electronic Structure of Complex Systems, edited byP. Phariseau andW. M. Temmerman, NATO ASI Series B:Physics, Vol.113, (Plenum Press, New York, N.Y., 1984), p. 463.
B. Ginatempo andJ. B. Staunton:J. Phys. F,18, 1827 (1988).
R. P. Elliott:Constitution of Binary Alloys (McGraw-Hill, New York, N.Y., 1965).
G. M. Stocks, W. M. Temmerman andB. L. Gyorffy: inElectrons in Disordered Metals and at Metallic Surfaces, edited byP. Phariseau, B. L. Gyorffy andL. Scheire, NATO ASI Series B:Physics, Vol. 42 (Plenum Press, New York, N.Y., 1979), p. 193.
F. J. Pinski, D. M. Nicholson, G. M. Stocks, W. H. Butler, D. D. Johnson andB. L. Gyorffy:Proceedings of Third International Conference on Supercomputing, edited byL. P. Kartashev andS. I. Kartashev, Vol.1 (1988), p. 331.
Y. Onodera andM. Okazaki:J. Phys. Jpn.,21, 1273 (1966).
F. J. Pinski: private communication.
W. R. Fehlner andS. H. Vosko:Can. J. Phys.,54, 2159 (1976).
G. M. Florio, B. Ginatempo, E. S. Giuliano andJ. B. Staunton:J. Phys. Condensed Matter, in press.
J. S. Faulkner andG. M. Stocks:Phys. Rev. B,21, 3222 (1980).
Author information
Authors and Affiliations
Additional information
Work sponsored also by CRRN/SM.
Rights and permissions
About this article
Cite this article
Rapisarda, G., Ginatempo, B., Florio, G.M. et al. Relativistic korringa-kohn-rostoker CPA theory: Extension tol=3 scattering channel. Il Nuovo Cimento D 12, 1453–1463 (1990). https://doi.org/10.1007/BF02452112
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02452112