Thermodynamic and electronic properties of a tight-binding lattice-gas model
Statistical Mechanics
2009-10-30 v2
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.
Keywords
Cite
@article{arxiv.cond-mat/9709025,
title = {Thermodynamic and electronic properties of a tight-binding lattice-gas model},
author = {M. Reinaldo-Falagan and P. Tarazona and E. Chacon and J. P. Hernandez},
journal= {arXiv preprint arXiv:cond-mat/9709025},
year = {2009}
}
Comments
8 pages, 6 figures, accepted for publication in Journal of Physics: Condensed Matter