Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction
- Department of Physics, Brooklyn College, City University of New York, Brooklyn, New York 11210 (United States)
- Material Sciences Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
- U.S. Army Research Office, Research Triangle Park, North Carolina 27709-2211 (United States)
The optimized-effective-potential (OEP) method and a method developed recently by Krieger, Li, and Iafrate (KLI) are applied to the band-structure calculations of noble-gas and alkali halide solids employing the self-interaction-corrected (SIC) local-spin-density (LSD) approximation for the exchange-correlation energy functional. The resulting band gaps from both calculations are found to be in fair agreement with the experimental values. The discrepancies are typically within a few percent with results that are nearly the same as those of previously published orbital-dependent multipotential SIC calculations, whereas the LSD results underestimate the band gaps by as much as 40%. As in the LSD---and it is believed to be the case even for the exact Kohn-Sham potential---both the OEP and KLI predict valence-band widths which are narrower than those of experiment. In all cases, the KLI method yields essentially the same results as the OEP.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 6070820
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 44:19; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
BAND THEORY
RARE GASES
CORRELATIONS
COULOMB FIELD
ENERGY GAP
EXCHANGE INTERACTIONS
FUNCTIONALS
OPTIMIZATION
SELF-CONSISTENT FIELD
SPIN
VALENCE
ANGULAR MOMENTUM
ELECTRIC FIELDS
ELEMENTS
FLUIDS
FUNCTIONS
GASES
INTERACTIONS
NONMETALS
PARTICLE PROPERTIES
360606* - Other Materials- Physical Properties- (1992-)
664100 - Theory of Electronic Structure of Atoms & Molecules- (1992-)