Electronic properties of Cr and Dy co-doped ZnO: A first-principles study

Abstract

We have performed a systematical calculation for Cr and Dy co-doped ZnO by the first principles method using Quantum-Espresso. A lot of interesting results were found from the analysis of energy band structures and density of states. From spin-polarized calculations within the framework of density functional theory, we have noticed that the value of total magnetization of co-doped ZnO is substantially enhanced compared to that of pure ZnO, and total magnetic moments mainly come from the contribution of Cr 3d and Dy 4f states. Our findings indicate that Cr and Dy co-doped ZnO are capable magneto-electronic materials and they can be used for nanoscale spintronics device material.