Plane-Wave-Gaussian Energy-Band Study of Nb

Abstract

The numerical accuracy of the plane-wave-Gaussian (PWG) mixed-basis method of calculating crystalline energy bands is displayed for Nb. Atomic studies involving the Gaussian basis and crystalline studies involving the PWG mixed basis are systematically developed to establish the dependence of the energy eigenvalues upon the number of Gaussians, the number of plane waves, and the Gaussian overlap parameter. Use of the Nb crystalline potential of Deegan and Twose allows comparison with their results.