Calculation of Electronic Structure of Zinc-Blende CdS

The linear-muffin-tin orbital method is used to study the electronic-energy-band structure of zinc-blende CdS. Incorporating the 4d states of Cd into the valence band gives substantially the main-valence-band width, and yields valence-band features in agreement with the experiment. The calculated equilibrium lattice constant is in accord with the measured result. The fundamental band gap is found to be direct at point and the value is about 1.21 eV. The band structure calculation shows that the present results are in good agreement with experiments and other calculations.