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Electronic and magnetic properties of Co‐doped ZnO: First principles study
Author(s) -
Rozale H.,
Lakdja A.,
Lazreg A.,
Ruterana P.
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200983682
Subject(s) - wien2k , condensed matter physics , density functional theory , magnetic moment , doping , density of states , band gap , plane wave , materials science , valence (chemistry) , hybrid functional , magnetic semiconductor , cobalt , conduction band , semiconductor , electronic structure , chemistry , local density approximation , computational chemistry , physics , quantum mechanics , optoelectronics , metallurgy , organic chemistry , electron
In order to investigate the electronic and magnetic properties of Co–ZnO alloys, we used a full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT), as implement in the WIEN2K package. This work is carried out within the LSDA approximation as the exchange‐correlation potential. We have modeled ZnO doped with 6.25, 12.5, and 18.75% of Co. It pointed out that the band gap decrease and the magnetic moments increase with the atomic fraction of Cobalt. The Zn x Co 1– x O is found to be a semiconductor, where the filled‐states are located in the valence bands and the empty ones above the conduction band edge. The filled and empty d‐states are also shown to shift downwards and upwards in the valence and the conduction bands, respectively, with increase in the U potential. The analysis of the partial density of states reveals that the reduction of the ZnO band gap is due principally to the strong p–d interaction of O and Co.