ELECTRONIC DENSITY-OF-STATES OF FLUID MIXTURES IN THE SINGLE SUPERCHAIN EFFECTIVE-MEDIUM APPROXIMATION

Citation
E. Lomba et Jl. Lopezmartin, ELECTRONIC DENSITY-OF-STATES OF FLUID MIXTURES IN THE SINGLE SUPERCHAIN EFFECTIVE-MEDIUM APPROXIMATION, The Journal of chemical physics, 104(13), 1996, pp. 5244-5250
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
104
Issue
13
Year of publication
1996
Pages
5244 - 5250
Database
ISI
SICI code
0021-9606(1996)104:13<5244:EDOFMI>2.0.ZU;2-I
Abstract
We introduce a straightforward extension to binary mixtures of Logan a nd Winn's formalism for the determination of the electronic density of states in disordered systems. Solutions obtained in the single superc hain/effective medium approximation are also presented, and though ref lecting the limitations intrinsic to the linear nature of this approxi mation, computer simulation results for the mixture of asymmetric hard spheres are reproduced quite satisfactorily. In particular the depend ence of the band shape (and the width of the band gap) on the particle size asymmetry is correctly accounted for. The implementation of effi cient integral equation algorithms to deal with complex Ornstein-Zerni ke equations also constitutes one of the key contributions of this wor k and is therefore treated in depth. (C) 1996 American Institute of Ph ysics.