Band structure of silicon by Pseudo-OPW

Abstract

A modification of the procedure for calculating electronic energy band structures by the Orthogonalized Plane Wave method has been applied to silicon. An analytic set of core and valence electron wave functions for an sp 3 configuration of silicon has been obtained self-consistently and yields atomic scattering factors in close agreement with experimental values. This result is then used to improve the valence electron contribution to the potential used in the OPW calculations. This contrasts with the use of adjustments to experimental transition energies used in recent perturbed OPW calculations. The band structure determination has produced transition energies, effective mass parameters, and deformation potentials in good agreement with experimental values and with perturbed OPW calculations.