Jl. Lopezmartin et al., AN INTEGRAL-EQUATION APPROACH TO THE ELECTRONIC-STRUCTURE OF LIQUID SILICON, Journal of physics. Condensed matter, 9(16), 1997, pp. 3321-3328
We have extended an integral-equation approach (proposed by Winn and L
ogan, and, in parallel, by Stratt and co-workers) for the determinatio
n of the electronic density of states of disordered materials within t
he 'tight-binding' framework to the case of an sp(3) model. This forma
lism leads to a set of coupled complex-valued integral equations which
turn out to be formally equivalent to the Ornstein-Zernike equations
of an ion-dipole mixture. As a closure relation, which is required for
the solution, we have used a linear relation. In order to check the r
eliability of this approach we have complemented the integral-equation
data with results from a 'tight-binding' molecular-dynamics simulatio
n. As an example we chose liquid silicon, using the 'tight-binding' pa
rametrization proposed by Goodwin et al. The agreement of the two sets
of data is very satisfactory.