Density-Functional Full-Potential Multiple-Scattering Calculations for Free and Embedded Clusters

  • R. Zeller
Chapter
Part of the Fundamental Materials Research book series (FMRE)

Conclusions

The aim of the present work was to show that full-potential multiple-scattering theory can be used to solve the density-functional one-particle equations for free and eigenvectors are needed as in basis-set methods based on the Rayleigh-Ritz variational principle. Compared to systems like bulk solids, impurities in the bulk or at the surface, where states with energies near the chemical potential are continuous, in free clusters the states are discrete and partially filled and require special techniques like the use of finite temperatures and integration contours in the complex-energy plane.

The calculated results show that free clusters of 13 atoms are too small to describe the electronic properties of impurities in solids, even energy-integrated quantities like local magnetic moments may turn out completely different. The situation is much more favorable for free cluster of 79 atoms, a fact obvious even from the preliminary calculations done so far. A more complete comparison between free and embedded clusters is planned for the future and requires further investigations. In particular, the temperature dependence and the possibility of several stable configurations and their energy differences should be studied.

Keywords

Hyperfine Field Local Magnetic Moment Fermi Contact Free Cluster Embed Cluster 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Kluwer Academic Publishers 2002

Authors and Affiliations

  • R. Zeller
    • 1
  1. 1.Institut für Festkörperforschung Forschungszentrum Jülich GmbHJülichGermany

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