Hydrogen diffusion behavior and its effect on magnetic properties in (Mn, N)-codoped ZnO

By first-principles, we study the magnetic properties of (Mn, N)-codoped ZnO, with various interstitial structures of H. Besides, hydrogen motion in ZnMnON has been investigated too. Results show that a mobile H in (Mn, N)-codoped ZnO may be favorably formed a stable -Mn-H-N- complex, and that the ferromagnetism strongly depends on the geometrical configurations of these impurities. The strong hybridization between H-impurity band and the Mn 3d minority spin states at the Fermi level results in the FM coupling between the spins of Mn and N, which is similar with the spin-split donor impurity band model. (C) 2014 Elsevier B.V. All rights reserved.