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

TL;DR

This paper investigates the thermodynamic and electronic behaviors of a lattice-gas model with self-consistent site occupation, revealing a metal-nonmetal transition and providing insights into ionic configurations and conductivity.

Contribution

It introduces a self-consistent approach combining Monte Carlo simulations with tight-binding calculations for a lattice-gas model, highlighting the energy dependence on local coordination.

Findings

Liquid-vapor coexistence densities determined

Electrical conductivity exhibits a metal-nonmetal transition

Ionic energy is a concave-up function of local coordination

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.