Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)

Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density potential and the linear combination of atomic orbitals (LCAO). Within the framework of the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn–Sham equation and the equation giving the ground state density in terms of the wavefunctions of the occupied states. Our calculated, direct band gap of 2.39 eV, at the Γ point, is in accord with the experiment. Our calculation reproduced the peaks in the conduction and valence bands density of states, within experimental uncertainties. The calculated electron effective mass agrees with experimental findings.