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

Abstract

The ferromagnetic (FM) ordering in rutile TiO2 has been theoretically studied by substituting different [Formula: see text]-block elements (B, Al, C, Si, N, P and As) doped at oxygen site (B[Formula: see text], Al[Formula: see text], C[Formula: see text], Si[Formula: see text], N[Formula: see text], P[Formula: see text] and As[Formula: see text]) as well as at titanium site. Ab initio calculations in the frame work of density functional theory indicates that the [Formula: see text]-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 (Ti[Formula: see text]O[Formula: see text]X)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[Formula: see text]) results the most stable FM ordering in rutile TiO2.