THERMODYNAMIC AND ELECTRONIC-PROPERTIES OF A TIGHT-BINDING LATTICE-GAS MODEL

Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial occupation oi its sites; th e self-consistency consists in obtaining ionic configurations from gra nd-canonical Monte Carlo simulations based on fits to the exact, elect ronic, tight-binding energies of isothermal ensembles of those same io nic configurations. The energy of an ion is found to be a concave-up f unction of its local coordination. Liquid-vapour coexistence densities and the electrical conductivity, which shows a metal-non-metal transi tion, have been obtained.