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

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

2003-07-30

arxiv.org/abs/cond-mat/0307751v1

Phys. Rev. B 69, 045111 (2004)

Physics

Condensed Matter

Materials Science

4 Figs

Scientific paper

10.1103/PhysRevB.69.045111

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.

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