First-principles study on electronic and magnetic properties of (Mn,Fe)-codoped ZnO

H. W. Cao; P. F. Lu; N. N. Cai; X. L. Zhang; Z. Y. Yu; T. Gao; Shu Min Wang

doi:10.1016/j.jmmm.2013.10.008

First-principles study on electronic and magnetic properties of (Mn,Fe)-codoped ZnO
Journal article, 2014

First-principle calculations have been performed to investigate the electronic and magnetic properties of (Mn,Fe)-codoped ZnO within the generalized gradient approximation (GGA) and GGA+U schemes. The formation energy of five different configurations is investigated and the ground state is demonstrated to be ferromagnetic ordering. By applying the U correction, the band gap energy of pure ZnO is close to the experimental values, while the ferromagnetic ordering of the ground state remains unchanged. The ferromagnetic stabilization is mediated by double exchange mechanism. In addition, defects corresponding to Zn-vacancy and O-vacancy cannot enhance the ferromagnetism obviously. These results indicate that (Mn,Fe)-codoped ZnO are promising magneto-electronic and spintronic materials. (C) 2013 Elsevier B.V. All rights reserved

PLUS U

1ST PRINCIPLES

ZnO

GGA

DOPED ZNO

Electronic structure

Magnetic property

ROOM-TEMPERATURE FERROMAGNETISM

Bulk

SEMICONDUCTOR SPINTRONICS

Spintronic

GENERALIZED GRADIENT APPROXIMATION