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Ground-state energy of an electron gas in a lattice of positive ions-cohesive energy of alkali metals and alloys

par De Leener, Michel ;Bellemans, André
Référence The Journal of Chemical Physics, 43, 9, page (3075-3079)
Publication Publié, 1965

Article révisé par les pairs

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Résumé :

Our previous calculations for the ground-state energy of a high-density electron gas in a lattice of positive point ions are extended to lattices of real ions with a core of bound electrons. The core effect on the electron gas is taken into account by the method of pseudopotentials put forward by Cohen and Heine. Both cases of lattices covered with one species and two species of ions are discussed. The present model should give a rough picture of metals and alloys and was subsequently applied to alkali metals for which rather simple pseudopotentials have been proposed by Cohen. Numerical results obtained for the cohesion energy of the electron gas and the lattice of ions agree fairly well with the data of pure alkali metals. The heats of mixing of alkali metals have also been calculated with this model: They are very small and agree roughly with the order of magnitude of the experimental data.