Electron Potential due to a Single Wigner–Seitz Cell in Diamond-Structure Semiconductors

Abstract

One of the most crucial aspect in any band structure calculation in solids is the construction of the one-electron potential. In this work, we studied the local potential due to the WignerÈSeitz cell in the crystals of the diamondstructure semiconductors, namely carbon, silicon, germanium, and a-tin. The only inputs in our calculations are the atomic number and the lattice parameter. The various potentials are calculated using these inputs, and employing the normalized Slater radial orbital factors and the real solid harmonics. The major areas studied include the potential of some speciÐc electrons, the radial variation of the potential, and the convergence of v ce with respect to the summation over L . The results are presented and discussed.