Ab-initio calculation of the magnetic properties of P and As doped SnO2

Magnetic properties of SnO2 has been theoretically studied by systematically doping various p-block elements (viz., B, C, N, Al, Si, P, S, Ga, Ge, As) at oxygen site. Density functional theory has been applied to calculate the spin polarized density of states, magnetic moment in all the systems. A significant amount of magnetic moment has been found in B, N, P and As doped SnO2 systems. The primary source of magnetism in all the cases is the p-orbital electrons of the dopant atom along with nearby oxygen atoms. Spin-spin interaction study has been performed in all the cases at two different doping distances. Gibbs free energy of parallel spin and anti-parallel spin configuration has been compared to get the stable magnetic ordering. Among all the dopants only P and As atoms when doped at short position gives a stable ferromagnetic ordering at room temperature. In all other cases, either the spin-spin interaction is very low or the anti-parallel ordering of spin is more favored.