Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles
A method using first principles and pseudopotentials based on density functional theory is applied to calculate the electronic structure and the density of states of ZnO doped with Cr, Mn and Co. Portion of Zn atoms in ZnO crystal randomly substituted by Mn, Cr or Co elements, the electronic structure of Cr 2+ , Mn 2+ and Co 2+ change into 3d4, 3d5 and 3d7, which result in giving rise to localized magnetic moments in ZnO. It was concluded that electronic property of ZnO is not only related with levels of electrons, but also associated with spin, spin-dependent scattering and spin-dependent hopping conductivity are maybe two important mechanism.
Wei Pan and Jianghong Gong
X. Gao et al., "Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles", Key Engineering Materials, Vols. 512-515, pp. 1257-1262, 2012