Ab initio calculation of magnetic properties in B, Al, C, Si, N, P and As-doped rutile TiO2

The ferromagnetic (FM) ordering in rutile TiO2 has been theoretically studied by substituting different pp-block elements (B, Al, C, Si, N, P and As) doped at oxygen site (B-O, Al-O, C-O, Si-O, N-O, P-O and As-O) as well as at titanium site. Ab initio calculations in the frame work of density functional theory indicates that the pp-block elements (B, C, Al, Si, N, P and As) when substituting the oxygen site give significant amount of magnetic moment, but induce zero magnetic moment in case of substitution at Ti site. Spin-spin interaction for (Ti12O23X)(2) with X = B, Al, C, Si, N, P and As system has also been studied with two different doping distances. Among all the possibilities, carbon substitution at oxygen site (C-O)results the most stable FM ordering in rutile TiO2.