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.
KeywordsLocal Density Cluster Calculation Nickel Atom State Curve Heavy Line
Unable to display preview. Download preview PDF.
- Andersen O. K., Phys. Rev. B12, 3060 (1975).Google Scholar
- 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
- Keller J., Castro M. and Amador C., Physica 102B, 129 (1980).Google Scholar
- Loucks T. L., Augmented Plane Wave Method, Benjamin, New York, 1967.Google Scholar
- Pisanty A., Orgaz E., de Teresa C. and Keller J., Physica 102B, 78 (1980).Google Scholar
- Pisanty A., Amador C., Ruiz Y. and de la Vega M., Z. Phys. B: Condensed Matter (in press).Google Scholar
- Rajagopal A. K. and Callaway J., Phys. Rev. B7, 1912 (1973).Google Scholar
- Skriver H. L., The LMTO Method, Springer Series in Solid-State Sciences 41, Springer-Verlag, Berlin, 1984.Google Scholar