TY - JOUR
T1 - Exact-exchange density-functional calculations for noble-gas solids
AU - Magyar, R. J.
AU - Fleszar, A.
AU - Gross, E. K.U.
PY - 2004/1/29
Y1 - 2004/1/29
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=1542314220&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.69.045111
DO - 10.1103/PhysRevB.69.045111
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AN - SCOPUS:1542314220
SN - 1098-0121
VL - 69
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 4
ER -