Exact-exchange density-functional calculations for noble-gas solids

R. J. Magyar, A. Fleszar, E. K.U. Gross

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77 Scopus citations

Abstract

The electronic structure of noble-gas solids is calculated within density-functional theory's exact-exchange method (EXX) and compared with the results from the local-density approximation (LDA). It is shown that the EXX method does not reproduce the fundamental energy gaps as well as has been reported for semiconductors. However, the EXX-Kohn-Sham energy gaps for these materials reproduce about 80% of the experimental optical gaps. The structural properties of noble-gas solids are described by the EXX method as poorly as by the LDA one. This is due to missing van der Waals interactions in both, LDA and EXX functionals.

Original languageAmerican English
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number4
DOIs
StatePublished - 29 Jan 2004
Externally publishedYes

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