International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2557

Full Length Research Paper

First principle study of the effect of Co substitution on the magnetic and electronic properties of wz-ZnO

M. R. Benam1*, M. Hezari1 and F. Shayan2
  1Department of Physics, Payame Noor University, Mashhad, Iran. 2Department of Chemistry, Payame Noor University, Mashhad, Iran.  
Email: [email protected]

  •  Accepted: 25 February 2011
  •  Published: 04 March 2011



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 exchange-correlation 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.


Key words: Density functional theory, electronic properties, pseudopotential, full potential, zinc oxide.