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

M. Reinaldo-Falagan·P. Tarazona·E. Chacon·J. P. Hernandez
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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.

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M. Reinaldo-Falagan, P. Tarazona, E. Chacon, J. P. Hernandez. 1997-09-12. Thermodynamic and electronic properties of a tight-binding lattice-gas model. https://doi.org/10.1088/0953-8984%2F9%2F45%2F008

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