Ab initio calculation of the lattice specific heat of lithium

A first-principles calculation was made of the lattice specific heat of Li. The interionic potential was calculated using a first-principles pseudopotential which was constructed from the induced electron density around a Li ion in an electron gas. This induced electron density was calculated fully...

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Bibliographic Details
Published in:Physical review. B, Condensed matter Condensed matter, 1987-09, Vol.36 (9), p.4700-4705
Main Authors: Magana, LF, Vázquez, GJ
Format: Article
Language:English
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Summary:A first-principles calculation was made of the lattice specific heat of Li. The interionic potential was calculated using a first-principles pseudopotential which was constructed from the induced electron density around a Li ion in an electron gas. This induced electron density was calculated fully self-consistently with the use of density-functional formalism. From the interionic potential, the phonon dispersion curve was obtained using the harmonic and the self-consistent harmonic approximations. Then, the phonon frequency distribution and the lattice specific heat were obtained. The results of the calculation are in good agreement with the experimental results. 26 ref.--AA
ISSN:0163-1829
DOI:10.1103/PhysRevB.36.4700