Fermi surface of noble metals: Full-potential generalized-gradient-approximation calculations
- 15 October 1994
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (15), 11183-11186
- https://doi.org/10.1103/physrevb.50.11183
Abstract
The Fermi surface (FS) of the noble metals has been studied theoretically in order to compare calculations based on a full-potential technique to calculations based on atomic-sphere approximation (ASA). Also, the effect of replacing the local-density approximation (LDA) with the generalized gradient approximation (GGA) for the exchange-correlation potential has been studied here. In the present work we have used the generalized gradient approximation derived by Perdew and Wang (PW91). We find that replacing the ASA with a full potential causes a larger modification of the calculated FS, compared to replacing the LDA with the GGA. Our calculations demonstrate that full-potential calculations combined with the LDA improve the FS of Cu and Ag relative to the results of the atomic-sphere approximation. If the full-potential method is combined with PW91 one obtains further improvements for these two metals. For Au, the full-potential calculations, based on LDA or GGA, do not give any improvement over results obtained from the atomic-sphere approximation.Keywords
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