Thermodynamic and electronic properties of a tight-binding lattice-gas model

Details Thermodynamic and electronic properties of a tight-binding lattice-gas model Thermodynamic and electronic properties of a tight-binding lattice-gas model

1997-09-02

arxiv.org/abs/cond-mat/9709025v2

Physics

Condensed Matter

Statistical Mechanics

8 pages, 6 figures, accepted for publication in Journal of Physics: Condensed Matter

Scientific paper

10.1088/0953-8984/9/45/008

Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo simulations based on fits to the exact, electronic, tight-binding energies of isothermal ensembles of those same ionic configurations. The energy of an ion is found to be a concave-up function of its local coordination. Liquid-vapor coexistence densities and the electrical conductivity, which shows a metal-nonmetal transition, have been obtained.

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