The electronic structures and the ferromagnetic stability in In2O3:Fe with additional

Cu and oxygen vacancy (VO) doping were investigated using first-principles

calculations within the framework of density-functional theory. It was found that

the pure material had an antiferromagnetic ground state, but the existence of VO or

with Cu co-doping could lead to a weak ferromagnetic coupling in the system for

some special configurations. The stability of the ferromagnetism was greatly

enhanced by the coexistence of VO and Cu co-doping in the system. It was

demonstrated that the role of Cu ions was to act as super-exchange mediators

causing an indirect ferromagnetic coupling between Fe cations through the

hybridization of the Cu 3d states with the O 2p states. The delocalized

hybridization consisted of Fe 3d, O 2p, and Cu 3d was found to be very efficient to

mediate the ferromagnetic exchange interaction. In favour of the ferromagnetic

state, Cu ions prefer to locate adjacent to the Fe ions in order to form Fe1-O1-Cu-

O2-Fe2 coupling chain. The results of the calculations suggested the possibility of

fabricating In2O3-based transparent spintronics by (Fe, Cu) co-doping in a reduced

growth ambient.

Roles of Cu Co-Doping and Oxygen Vacancies on Ferromagnetism in In2O3:Fe.

L.X.Guan, J.G.Tao, Z.R.Xiao, B.C.Zhao, X.F.Fan, C.H.A.Huan, J.L.Kuo, L.Wang:

Physical Review B, 2009, 79[18], 184412