M. R. Benam1
*, M. Hezari1
and F. Shayan2
1Department of Physics, Payame Noor University, Mashhad, Iran.
2Department of Chemistry, Payame Noor University, Mashhad, Iran. Accepted 25 February, 2011
Abstract
We have studied the electronic and magnetic properties of Zn0.75Co0.25O compound. The calculations were done by SIESTA and WIEN2K code based on the density functional theory (DFT). We have used a Pseudopotential (PsP) and full potential (FP) approaches in our calculations, as implemented in SIESTA and WIEN2K code respectively. The generalized gradient approximation (GGA) was used for exchangecorrelation potential in our two approaches. The result shows that the band structure and total density of state of Zn0.75Co0.25O compound has changed considerably with respect to pure ZnO for spin up and down polarizations. The values of dipole magnetic moment per supercell of Zn0.75Co0.25O compound was obtained about 3.01 and 3.02 µB, using PsP and FP approaches respectively.
To download the article click on the link below:
https://academicjournals.org/article/article1380789394_Benam%20et%20al.pdf
1Department of Physics, Payame Noor University, Mashhad, Iran.
2Department of Chemistry, Payame Noor University, Mashhad, Iran. Accepted 25 February, 2011
Abstract
We have studied the electronic and magnetic properties of Zn0.75Co0.25O compound. The calculations were done by SIESTA and WIEN2K code based on the density functional theory (DFT). We have used a Pseudopotential (PsP) and full potential (FP) approaches in our calculations, as implemented in SIESTA and WIEN2K code respectively. The generalized gradient approximation (GGA) was used for exchangecorrelation potential in our two approaches. The result shows that the band structure and total density of state of Zn0.75Co0.25O compound has changed considerably with respect to pure ZnO for spin up and down polarizations. The values of dipole magnetic moment per supercell of Zn0.75Co0.25O compound was obtained about 3.01 and 3.02 µB, using PsP and FP approaches respectively.
To download the article click on the link below:
https://academicjournals.org/article/article1380789394_Benam%20et%20al.pdf
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