Density-Functional Theory of the Energy Gap
L.J. Sham
Department of Physics, University of Calzfornia San Diego, Ia jolla, California 92093, ~'~
and Institute for Theoretical Physics, University of Calzfornia Santa Barbara, California 93106
M. Schluter
Bell I.aboratories, Murray Hill, Negro Jersey 07974 (Received 23 June 1983)
Abstract:
The energy-band gap of an insulator is obtained from the eigenvalues of the one-particle density-functional equation for the ground state and a finite correction due to the discontinuity of the functional derivative of the exchange and correlation energy. This correction is expressed in terms of the improper self-energy and the density-functional exchange-correlation potential. It is evaluated for a two-plane-wave model including exchange only.
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