ELECTRONIC-STRUCTURE OF AMORPHOUS GES

The recursion method applied to the tight-binding Hamiltonian in Harrison's parametrization is used to calculate the electronic structure of a-GeS. The atomic structure is represented by a three-dimensional continous random network model containing 430 atoms characterized by the 4:2 coordination and random statistics of the Ge(GenS4-n) tetrahedra. Our results are in a good agreement with other calculations and with accessible experimental data. We also investigate the local environment effects, charge transfer and the interactions among lone pairs at non-bonded S atoms forming close pairs. © 1990.