Empirical tight-binding calculation of dispersion in the linear optical properties of tetrahedral solids

Abstract

The empirical linear combination of atomic orbitals approach toward calculating band structures is extended to include third-nearest neighbors, and used to calculate both the conduction and valence bands of a wide range of semiconducting materials. Using these bands, we calculate the dispersion of the dielectric constant. Good agreement is found between theory and experiment for most materials. In addition, values obtained for the dipole matrix element parameters agree well with calculations based on Slater-type orbitals. This demonstrates the feasibility of using simple empirical methods to calculate the dispersion of the linear optical properties for a wide range of materials, and suggests extending the calculations to the nonlinear optical properties of these materials.