<i>Ab</i><i>initio</i>calculation of the lattice specific heat of lithium

Abstract

We have made a first-principles calculation of the lattice specific heat of lithium. We calculated the interionic potential using a first-principles pseudopotential which was constructed from the induced electron density around a lithium 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 we obtained the phonon dispersion curve using the harmonic and the self-consistent harmonic approximations. Then we obtained the phonon frequency distribution and the lattice specific heat. The results of the calculation are in good agreement with the experimental results.