Ab-initio, self-consistent electronic energy bands of zinc blende CdS arereported within the local density functional approximation (LDA). Our firstprinciple, non-relativistic and ground state calculations employed a localdensity potential and the linear combination of atomic orbitals (LCAO). Withinthe framework of the Bagayoko, Zhao, and Williams (BZW) method, we solvedself-consistently both the Kohn-Sham equation and the equation giving theground state density in terms of the wave functions of the occupied states. Ourcalculated, direct band gap of 2.39 eV, at the point, is in accord withexperiment. Our calculation reproduced the peaks in the conduction and valencebands density of states, within experimental uncertainties. The calculatedelectron effective mass agrees with experimental findings.
展开▼
