“Poor-Man’s Self-Consistency”

  • A. Pisanty
  • C. Amador
  • M. A. Martínez-Carrillo


Self-consistent LSDF potentials resulting from LMTO calculations are used to start embedded-cluster calculations of electronic structure of ordered and moderately disordered solids in a Lloyd multiple-scattering formalism, This is done as a shortcut to remedy the difficulties of attaining full self-consistency in this approach. We report results obtained with this technique on the interplay between the local chemical environment and the magnetic moment of a nickel atom in the nickel-platinum system near the 3:1 composition ratio.


Local Density Cluster Calculation Nickel Atom State Curve Heavy Line 
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  1. Andersen O. K., Phys. Rev. B12, 3060 (1975).Google Scholar
  2. Dahmani C. E., Cadeville M. C., Sanchez J. M. and Morán-López J. L., Phys. Rev. Lett. 55, 1208 (1985).CrossRefGoogle Scholar
  3. Hohenberg P. and Kohn W., Phys. Rev. 136, B864 (1964).CrossRefGoogle Scholar
  4. Keller J., in Computational Methods for Large Molecules and Localized States in Solids, Herman F., McLean A. D. and Nesbet R. K. (eds.), Plenum, New York, 1972, p. 341.Google Scholar
  5. Keller J., Castro M. and Amador C., Physica 102B, 129 (1980).Google Scholar
  6. Kohn W. and Sham L. J., Phys. Rev. 140, A1133 (1965).CrossRefGoogle Scholar
  7. Lloyd P. and Smith P. V., Adv. in Phys. 21, 69 (1972).CrossRefGoogle Scholar
  8. Loucks T. L., Augmented Plane Wave Method, Benjamin, New York, 1967.Google Scholar
  9. Pisanty A., Orgaz E., de Teresa C. and Keller J., Physica 102B, 78 (1980).Google Scholar
  10. Pisanty A., Amador C., Ruiz Y. and de la Vega M., Z. Phys. B: Condensed Matter (in press).Google Scholar
  11. Rajagopal A. K. and Callaway J., Phys. Rev. B7, 1912 (1973).Google Scholar
  12. Skriver H. L., The LMTO Method, Springer Series in Solid-State Sciences 41, Springer-Verlag, Berlin, 1984.Google Scholar
  13. Von Barth U. and Hedin L., J. Phys. C: Solid State Phys. 5, 1629 (1972).CrossRefGoogle Scholar
  14. Zeller R. and Dederichs P. H., Phys. Rev. Lett. 42, 1713 (1979).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag New York, Inc. 1991

Authors and Affiliations

  • A. Pisanty
  • C. Amador
  • M. A. Martínez-Carrillo

There are no affiliations available

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