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29 March 2024 |
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Article overview
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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 | Abstract: | Self-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 | Services: | Forum | Review | PDF | Favorites |
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