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

Abstract

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.

arXiv comment8 pages, 6 figures, accepted for publication in Journal of Physics: Condensed Matter

References in corpus (2)

• Study of theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids
• Simple model for the phase coexistence and electrical conductivity of alkali fluids