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

被引：75
|
作者：
Magyar, RJ
Fleszar, A
Gross, EKU
机构：
[1] Free Univ Berlin, D-14195 Berlin, Germany
[2] Univ Wurzburg, D-97074 Wurzburg, Germany
来源：
PHYSICAL REVIEW B | 2004年 / 69卷 / 04期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1103/PhysRevB.69.045111
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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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页数：7
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