2003/09/12 by Zhigang Wu, R. E. Cohen, D. J. Singh +4 · 26 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Band gap #Chemistry #Computational physics #Condensed matter physics #Density functional theory #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Local-density approximation #Mineralogy #Physics #Quantum mechanics #Rare earth #Statistical physics #cond-mat
paper · pdf · doi:10.1103/physrevb.69.085104
published in Physical Review B 69(8) (American Physical Society) · 6 Pages, 3 figures
arxiv created 2003/09/12 · openalex publication_date 2004/02/19 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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. It shows that there is no strong correlation in H 1s states, and the absence of self-interaction in H1s 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.