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• W2070693452 endingPage "3398" @default.
• W2070693452 startingPage "3391" @default.
• W2070693452 abstract "The equation of state and one-electron properties of fcc and bcc Li are calculated for cell volumes between 0.175 and 3.0 times the experimental zero-pressure volume with use of the linear-combination-of-Gaussian-type-orbitals technique. These calculations utilize two distinct local-density-approximation (LDA) models. The fcc structure is found to be more stable for all volumes considered and for both LDA models, contrary to a recent prediction of bcc stability at high pressures. The bulk properties exhibit LDA-model dependencies similar to those recently noted in Fe, i.e., the best accord with experiment is achieved with the simple Kohn-Sham-Gaspar model. This somewhat surprising outcome holds not only at equilibrium but for pressures up to 250 kbar. The high-pressure band structure of Li is also presented for the first time. That band structure exhibits rather interesting modifications compared to the zero-pressure band structure." @default.
• W2070693452 created "2016-06-24" @default.
• W2070693452 creator A5000930582 @default.
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• W2070693452 date "1985-09-15" @default.
• W2070693452 modified "2023-09-23" @default.
• W2070693452 title "Equation of state and properties of lithium" @default.
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• W2070693452 doi "https://doi.org/10.1103/physrevb.32.3391" @default.
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