Fermi surface of alkali metals using the full-potential linear muffin-tin orbital method and the generalized gradient approximation
- Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, Uppsala (Sweden)
- Department of Physics, University of Roorkee, Roorkee 247 667 (India)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
The Fermi surface (FS) of the alkali metals (Li, Na, K, Rb, and Cs) has been studied using a full-potential linear muffin-tin orbital (FPLMTO) method together with both the local-density approximation (LDA) and the generalized gradient approximation of Perdew and Wang (PW91). We demonstrate that FPLMTO calculations based on the LDA improve the FS of K, Rb, and Cs compared to LMTO calculations within the atomic-sphere approximation (ASA). Most importantly, our FPLMTO-LDA calculations reproduce all essential features of the FS of Cs, whereas the previous LMTO-ASA LDA calculations erroneously resulted in a FS that is open at the [ital N] point. The gradient-corrected FPLMTO calculations further improve the FS for K, Rb, and Cs and give results in good agreement with experiment. For Li and Na the FPLMTO calculations slightly worsen the FS, both when using the LDA and PW91.
- OSTI ID:
- 7074057
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Vol. 50:24; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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