Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$
Preprint
- 12 September 2003
Abstract
Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density functional framework a substantial insulating gap can be obtained while at the same time retaining structural properties in accord with experimental data. Our WDA band structures agree with those of $GW$ approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.
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All Related Versions
- Version 1, 2003-09-12, ArXiv
- Published version: Physical Review B, 69 (8), 085104.
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