Band-structure calculations of noble-gas and alkali halide solids using accurate Kohn-Sham potentials with self-interaction correction

Journal Article · Fri Nov 15 04:00:00 EST 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.10437· OSTI ID:6070820

Li, Y; Krieger, J B ^[1]; Norman, M R ^[2]; Iafrate, G J ^[3]

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1. Department of Physics, Brooklyn College, City University of New York, Brooklyn, New York 11210 (United States)
2. Material Sciences Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
3. 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-31109-ENG-38
• OSTI ID: 6070820
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:19; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
ANGULAR MOMENTUM
BAND THEORY
CORRELATIONS
COULOMB FIELD
ELECTRIC FIELDS
ELEMENTS
ENERGY GAP
EXCHANGE INTERACTIONS
FLUIDS
FUNCTIONALS
FUNCTIONS
GASES
INTERACTIONS
NONMETALS
OPTIMIZATION
PARTICLE PROPERTIES
RARE GASES
SELF-CONSISTENT FIELD
SPIN
VALENCE