Ab-initio local density approximation description of the electronic properties of zinc blende cadmium sulfide (zb-CdS)
✍ Scribed by E.C. Ekuma; L. Franklin; G.L. Zhao; J.T. Wang; D. Bagayoko
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 245 KB
- Volume
- 406
- Category
- Article
- ISSN
- 0921-4526
No coin nor oath required. For personal study only.
✦ Synopsis
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 G 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.