Abstract

We have studied the electronic and magnetic properties of Zn_0.75Co_0.25O 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 Zn_0.75Co_0.25O compound has changed considerably with respect to pure ZnO for spin up and down polarizations. The values of dipole magnetic moment per supercell of Zn_0.75Co_0.25O compound was obtained about 3.01 and 3.02 μ_B, using PsP and FP approaches respectively.

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