Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)

Details Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS) Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)

2010-11-11

arxiv.org/abs/1011.2793v1

Can. J. Phys. 89 (3), 319-324 (2011)

Physics

Condensed Matter

Materials Science

22 Pages 4 Figures

Scientific paper

10.1139/P11-023

We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Following 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 wave functions of the occupied states. Our calculated, direct band gap of 2.47 eV, at the point, is in excellent agreement with experiment. So are the calculated density of states and the electron effective mass. In particular, our results reproduce the peaks in the conduction band density of states, within the experimental uncertainties.

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