First-principles characterization of ferromagnetism in N-doped SrTiO3 and BaTiO3

Kesong Yang, Ying Dai, Baibiao Huang
2012 Applied Physics Letters  
The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of 1.0 μB. The magnetic interaction between the nearest and next-nearest N dopants results in a strong ferromagnetic coupling. When the distance between the N dopants is larger than 7 Å, the ground state of the system tends to be paramagnetic. A
more » ... ration threshold to produce the ferromagnetism is estimated. The calculated results give a good explanation for the experimentally observed ferromagnetism in N-doped SrTiO3 and BaTiO3.
doi:10.1063/1.3684832 fatcat:eooela2erjfs7opkbq2olgf7la