Hard-sphere fluid with tight-binding electronic interactions: A glue model treatment

Abstract

We have carried out self-consistent Monte Carlo simulations for a model fluid of monovalent atoms, with both hard-sphere repulsions and an attraction arising from the free energy of its valence electrons. This energy is derived from a tight-binding model with electronic hopping which decays exponentially with distance. The problem requires a many-body description of the atomic energies; thus, we have undertaken the construction and testing of a glue model to simplify the description of such atomic energies in a disordered environment. In contrast to usual procedures, our glue-model parameters are derived internally, from the system itself. Our previous work on a self-consistent fluid model is here generalized by removing the restrictions of a lattice gas and electron hopping limited to nearest-neighbor sites. The phase diagram and the results due to mutual self-consistency on the fluid structures and electronic properties are obtained in the present work and compared to experimental data for fluid cesium. The electronic conductivity of this type of a model fluid has been studied by others; we note, in some detail, the contrast between their results and the ones herein.