Weighted-density-approximation description of rare-earth trihydrides

Zhigang Wu, R. E. Cohen, D. J. Singh, R. Gupta, and M. Gupta
Phys. Rev. B 69, 085104 – Published 19 February 2004
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Abstract

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.

  • Received 24 October 2003

DOI:https://doi.org/10.1103/PhysRevB.69.085104

©2004 American Physical Society

Authors & Affiliations

Zhigang Wu and R. E. Cohen

  • Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA

D. J. Singh

  • Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, USA

R. Gupta

  • Commissariat a l’Energie Atomique, Centre d’Etudes de Saclay, Service de Recherches de Métallurgie Physique Commissariat à l’Energie Atomique, 91191 Gif Sur Yvette Cedex, France

M. Gupta

  • Institut des Sciences des Materiaux, Batiment 415, Universite Paris-Sud, 91405 Orsay, France

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Issue

Vol. 69, Iss. 8 — 15 February 2004

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