Abstract
Density-functional calculations within the weighted density approximation (WDA) are presented for and 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. It shows that there is no strong correlation in H states, and the absence of self-interaction in is crucial to obtain correct band structures of these rare-earth trihydrites. But the calculated band gaps are still 1.0–2.0 eV smaller than experimental findings.
- Received 24 October 2003
DOI:https://doi.org/10.1103/PhysRevB.69.085104
©2004 American Physical Society