Simplified electrostatic model for band-gap underestimates in the local-density approximation

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Abstract

An estimate of the undercounted electrostatic energy terms in local-density-functional total-energy calculations for nonmetallic systems with separated electron-hole pairs is used to derive a simplified correction to density-functional theory band gaps. The correction is evaluated for Ne, Ar, Kr, LiF, NaCl, CsCl, MgO, CaS, BaS, C, AlP, and Si. The band-gap errors are reduced from 40 50 % to 10 15 % for most of the systems studied. Conduction-band corrections are shown to be nearly as large as valence-band corrections in free-electron-like semiconductors.

Original languageEnglish
Pages (from-to)5178-5182
Number of pages5
JournalPhysical Review B
Volume31
Issue number8
DOIs
StatePublished - 1985

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