Magnetic Properties of Vacancies and Doped Chromium in a ZnO Crystal

Abstract

The electronic and magnetic properties of ZnO containing Cr doped atoms and Zn and O vacancies in its crystal structure are theoretically investigated. Calculations are performed using Atomistix Tool Kit and Vienna Ab-initio Simulation Package software implementing the electron density functional theory method with the Hubbard correction. It is shown that the magnetic moment of a defect supercell strongly depends on the impurity concentration and presence of vacancies. The doping of an oxygen atom increases the probability of zinc-vacancy formation.