Self-interaction correction for energy band calculations: Application to LiCl

Academic Article

Abstract

  • We present a method for incorporating the self-interaction correction (SIC) to the local density approximation in energy-band calculations of crystals. A periodic SIC potential is derived using the Wannier representation. The method is applied to a LiCl crystal yielding remarkable improvement in band gap and core levels. Comparison of the computed density of states is made with photoemission work. © 1982.
  • Authors

    Published In

    Digital Object Identifier (doi)

    Author List

  • Heaton RA; Harrison JG; Lin CC
  • Start Page

  • 827
  • End Page

  • 829
  • Volume

  • 41
  • Issue

  • 11