Density functional calculations within the weighted density approximation (WDA) are presented for YH3 and LaH3. 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.
@article{arxiv.cond-mat/0309326,
title = {Weighted Density Approximation Description of Insulating YH$_3$ and LaH$_3$},
author = {Zhigang Wu and R. E. Cohen and D. J. Singh and R. Gupta and M. Gupta},
journal= {arXiv preprint arXiv:cond-mat/0309326},
year = {2009}
}