First principles study of ferromagnetism in Ti0.0625 Zn0.9375 O

Abstract

We present ab initio full-potential density functional calculations of the electronic structure of Ti0.0625 Zn0.9375 O. We show that it is likely for Ti to order ferromagnetically in ZnO, forming a dilute magnetic semiconductor, in agreement with experiment. The ferromagnetic ordering occurs despite Ti being nonmagnetic in its natural phase. Ti0.0625 Zn0.9375 O is shown to possess a magnetic moment of 0.63 μB per supercell, with a spin-polarized impurity band at the bottom of the ZnO conduction band and the Fermi level lying within the former band. The impurity band is found to primarily arise from the hybridization of the Ti 3d level with O 2p states. © 2006 The American Physical Society.