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Beyond the Embedded-Cluster Approximation: An ab initio Treatment of Polarization Effects

  • Z. Barandiaran
  • L. Seijo
Part of the NATO ASI Series book series (NSSB, volume 283)

Abstract

The electronic properties of crystals, surfaces and their local defects have customarily been classified into two well defined groups: (i) bulk properties and (ii) local properties. The experimental evidencies and correlations have also suggested a model to interpret them as due to delocalized electronic states and localized electronic states, respectively. Furthermore, this simple classification has actually influenced the theoretical approaches developed for their study so deeply that they can, in turn, be grouped into band theory and molecular-cluster type of approaches, or, more widely, into methods of solid state physics and solid state molecular quantum chemistry.(1) It is only recently that solid state researchers are seeing the two approaches as complimentary and are doing a considerable effort to analyze them so as to make them permeable and even convergent. This is particularly so in the field of studies of bulk/surface defects.

Keywords

Wave Function Orbital Group Electron Group Localize Electronic State 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

© Plenum Press, New York 1992

Authors and Affiliations

  • Z. Barandiaran
    • 1
  • L. Seijo
    • 1
  1. 1.Departamento de Quimica Fisica Aplicada, C14Universidad Autonoma de MadridMadridSpain

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