Weighted Density Approximation Description of Insulating YH and LaH
arXiv:cond-mat/0309326 · doi:10.1103/PhysRevB.69.085104
Abstract
Density functional calculations within the weighted density approximation (WDA) are presented for YH and LaH. 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 approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.
6 Pages, 3 figures