Ab Initio Embedded-Cluster Models of Local Defects in Crystals

  • C. Pisani
  • R. Orlando
  • R. Nada
Part of the NATO ASI Series book series (NSSB, volume 283)


In spite of the fact that several ab-initio schemes for the treatment of local defects in otherwise perfect crystals are becoming operational,1–6 this area of research is still, in a sense, in its infancy. Providing a proper physical description of the problem, formulating suitable approximations, implementing powerful algorithms, interpreting correctly the results of the calculations are challenges to workers active in the field. The present contribution considers some general aspects of this problem, and is divided in two parts.


Density Matrix Cluster Solution Host Crystal Lithium Fluoride Defect Formation Energy 
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Copyright information

© Plenum Press, New York 1992

Authors and Affiliations

  • C. Pisani
    • 1
    • 2
  • R. Orlando
    • 1
    • 2
  • R. Nada
    • 1
    • 2
  1. 1.Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei MaterialiUniversita’ degli Studi di TorinoTorinoItaly
  2. 2.The Royal Institution of Great BritainLondonUK

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