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On Pseudopotential Calculations of Point Defects in Metals

  • R. Chang

Abstract

Results of pseudopotential calculations of the relaxational parameters and formation energy of point defects in aluminum and sodium are presented. The results are encouraging and suggest that the apprehension “a second-order perturbation pseudopotential calculation may break down on account of strong localized distortion near the point defect” is not justified. Future interests in this area are (i) refinement of the pseudo-potential form factors suitable for all-purpose electronic and atomic property calculations in the simple metals and (ii) search of pseudopotential form factors and computational techniques for similar calculations in the transition metals.

Keywords

Point Defect Formation Energy Relaxation Parameter Simple Metal Horizontal Shift 
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 1972

Authors and Affiliations

  • R. Chang
    • 1
  1. 1.North American Rockwell Science CenterThousand OaksUSA

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