Physics – Condensed Matter – Materials Science
Scientific paper
2010-11-05
Physica B, Vol. 406, Issue 8, pg. 1477-1480 (2011)
Physics
Condensed Matter
Materials Science
15 Pages, 3 Figures
Scientific paper
10.1016/j.physb.2011.01.051
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 wave functions of the occupied states. Our calculated, direct band gap of 2.39 eV, at the point, is in accord with 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.
Bagayoko Diola
Ekuma E. C.
Franklin Lashounda
Wang Jiang-Tao
Zhao G. L.
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