Chromium and hydrogen doping effects on magnetic and electronic properties of ZnO

The effect of Hydrogen insertion on the electronic and magnetic properties of the Cr doped ZnO has been investigated using the density functional theory DFT approach within the GGA and GGA+U methods. The electronic density of states (DOS) shows that the magnetic contribution appears to be n-type in H-ZnO. The calculated formation energy indicates that interstitial hydrogen atom prefers to bond with oxygen atom in the CrO bond center. Calculations show that the existence of interstitial hydrogen increases the local magnetic moment of Cr in Zn1−xCrxO. The hydrogen implantation increases the magnetic moment in the CrZnO. Calculations are done for different doping concentrations to discuss the contribution of different atoms to the magnetic moments.