The effect of fluorine doping on electronic structure and ferromagnetic stability of Os-doped TiO2 rutile phase: First-principles calculations

We have investigated the effect of fluorine doping on electronic structure and ferromagnetic stability of Os-doped TiO2 rutile using the first-principles calculations within generalized gradient approximation. We find that Ti14OS2O32 is half metallic ferromagnetic with homogenous of physical properties in different directions of osmium, but the obtained results show that the antiferromagnetic order is energetically much favored relative to the ferromagnetic order in all the considered directions. The addition of fluorine in this system plays an important role in the stability of the ferromagnetic state. Indeed, the Ti14OS2O30F2 compound presents a high electronic concentration at the Fermi level. In fact, the F-dopant behaves as an n-donor and introduces an extra electron in the system with 100% spin polarization of the conduction electrons crossing the Fermi level. (C) 2015 Elsevier B.V. All rights reserved.