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Abstract : We have performed an ab initio calculation of the interionic potential of Li. From the calculated potential we have obtained the phonon dispersion curve using the self-consistent harmonic approximation and compared results with experiment. To obtain the interionic potential we have followed a method which is based on the density functional formalism and is an extension of the usual perturbative approach. This method had been applied previously only to metallic hydrogen. The only input parameters required to calculate the interionic potentials are the charge of the nucleus in the metal and the average electron density.

Keywords : ab initio calculations electron density metals lithium phonon dispersion relations

Autor: G.J. Vázquez L.F. Magaña

Fuente: https://hal.archives-ouvertes.fr/


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