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Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$

Zhigang Wu·R. E. Cohen·D. J. Singh·R. Gupta·M. Gupta
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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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Zhigang Wu, R. E. Cohen, D. J. Singh, R. Gupta, M. Gupta. 2003-09-12. Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$. https://doi.org/10.1103/physrevb.69.085104

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