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.

• Received 30 July 2003

DOI:https://doi.org/10.1103/PhysRevB.69.045111