Effects of carbon doping and vacancy defect on the magnetism of anatase TiO2

In this study, the effects of C doping and vacancy defect on the magnetism of TiO2 were investigated by generalized gradient approximation and Hubbard U method based on density functional theory. Systems with coexisting interstitial C and O vacancies achieved half-metallic ferromagnetism, and the Curie temperature was above the room temperature. The system used as electron injection source reached 100% electron spin polarization. The Ti32CO2O62c system exhibited ferromagnetism, and the Curie temperature was above the room temperature. The magnetism source of Ti16CiOa31 and Ti32CO2Oc62 demonstrated strong hybrid coupling electron exchange effects among Ti-3d, O-2p, and C-2porbits which is consistent with the RKKY model of d-p orbital electron exchange.

Source: Physics Letters A - October 26, 2018 Category: Physics Source Type: research