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

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.

arXiv comment6 Pages, 3 figures

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