Electronic Energy Structure of Amorphous Silicon by the Linear Combination of Atomic Orbitals Method

Abstract

A first-principles linear combination of atomic orbitals calculation of the electronic energy structure of amorphous silicon based on Henderson's 61-atom quasiperiodic lattice model has been performed. The potential is constructed by a superposition of atomic potentials with interactions between all atoms included. The lattice summation of multicenter integrals, evaluated by the Gaussian technique, is performed to convergence. Results on energy levels and density of states are presented and compared with experiments.