N dopant induced antiferromagnetism in anatase TiO2 : First principle study

Based on first principle calculation, we have studied the electronic and magnetic properties of anatase TiO2 with N dopant. We find that N dopant can induce a magnetic moment of about 1 μ B per N-dopant. The magnetic moment mainly comes from p orbital of N which substitutes the O atom. We also study the magnetic interactions between two N impurities by calculating five different N-N distance anatase structures. The result show that N impurities tend to couple antiferromagnetically.