AN INTEGRAL-EQUATION APPROACH TO THE ELECTRONIC-STRUCTURE OF LIQUID SILICON

Citation
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
Citations number
30
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
09538984
Volume
9
Issue
16
Year of publication
1997
Pages
3321 - 3328
Database
ISI
SICI code
0953-8984(1997)9:16<3321:AIATTE>2.0.ZU;2-S
Abstract
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.