期刊
PHYSICA B-CONDENSED MATTER
卷 406, 期 8, 页码 1477-1480出版社
ELSEVIER
DOI: 10.1016/j.physb.2011.01.051
关键词
Electronic structure; DFT; Ab-initio; LDA-BZW; zb-CdS; First principle
资金
- Louisiana Optical Network Initiative (LONI) [2-10915]
- Department of the Navy, Office of Naval Research (ONR) [N00014-08-1-0785, N00014-04-1-0587]
- National Science Foundation and the Louisiana Board of Regents [0754821, EPS-1003897, NSF 2010-15-RII-SUBR]
- Ebonyi State, Federal Republic of Nigeria [EBSG/SSB/FSA/040/VOL. VIII/039]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0754821] Funding Source: National Science Foundation
- EPSCoR
- Office Of The Director [1003897] Funding Source: National Science Foundation
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 Gamma 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. Published by Elsevier B.V.
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