Simplified self-interaction correction applied to atoms, insulators, and metals
In this paper, a size-consistent approximation to the self-interaction correction is proposed. It reproduces the original SIC results for the energy levels of atoms fairly closely, and also corrects the band gaps in the insulators which were tested, Neon and Sodium Chloride. The method fails in the case of transition metals. Further analysis, though, indicates the necessity to incorporate metallic screening effects into the problem. A crude screened method yields d band positions and dispersions in Copper and Zinc which are a large improvement over their local density counterparts. The basic conclusion, then, is that there exists non-zero self-interaction terms in solids in many cases. This implies that in these cases there is a certain degree of localization of the states involved, which is contrary to much of established energy band lore.
- Research Organization:
- Tulane Univ., New Orleans, LA (USA)
- OSTI ID:
- 5477284
- Resource Relation:
- Other Information: Thesis (Ph. D.)
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
ENERGY LEVELS
ELECTRICAL INSULATORS
ELECTRONIC STRUCTURE
METALS
BAND THEORY
COPPER
CORRECTIONS
NEON
SELF-ENERGY
SODIUM CHLORIDES
THEORETICAL DATA
ZINC
ALKALI METAL COMPOUNDS
CHLORIDES
CHLORINE COMPOUNDS
DATA
ELECTRICAL EQUIPMENT
ELEMENTS
ENERGY
EQUIPMENT
FLUIDS
GASES
HALIDES
HALOGEN COMPOUNDS
INFORMATION
NONMETALS
NUMERICAL DATA
RARE GASES
SODIUM COMPOUNDS
TRANSITION ELEMENTS
656000* - Condensed Matter Physics
640302 - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory