LAUSR

Abstract Stability and magnetic property analysis have been done for 3d transition metal doped rutile TiO2 using density functional theory. Applying spin polarized density of states calculation and spin-spin interaction study wherever possible, it has been seen that among all the 3d transition metal dopants only Fe doping can induce ferromagnetism in the TiO2 system. Anti-ferromagnetic spin ordering has been seen for Mn and Cu doped rutile TiO2. Though Mo is not a 3d transition metal but is from the next series and shows favorable ferromagnetic spin ordering. For the purpose of increasing the ferromagnetic ordering in the systems, co-doping studies have been performed for Cu–Mn, Cu–Fe and Fe–Mo co-doped systems. For the above three co-doped systems, it has been seen that even those elements whose solo-doping shows anti-ferromagnetic ordering (Mn, Cu) can generate long range cooperative type ferromagnetic ordering after co-doping. So co-doping can be used as an interesting and useful tool to increase ferromagnetic ordering of diluted magnetic semiconductor oxide systems.