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29 March 2024
 
  » arxiv » 1011.1311

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Ab Initio Local Density Approximation Description of the Electronic Properties of zb-CdS
Chinedu Ekuma ; Lashounda Franklin ; Guang-lin Zhao ; Jin T. Wang ; Diola Bagayoko ;
Date 5 Nov 2010
AbstractSelf-consistent ab- initio electronic energy band structure of zinc blende CdS are reported within the local density functional (LDF) formalism. Our first principle, non-relativistic and ground state calculations employed a local density functional approximation (LDFA) 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. So are the electron effective mass.
Source arXiv, 1011.1311
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