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

Physics – Condensed Matter – Materials Science

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Accepted by Appl. Phys. Lett.; 4 pages, 3 figures; submitted

Scientific paper

10.1063/1.3684832

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 {\mu}B. 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 {\AA}, the ground state of the system tends to be paramagnetic. A nitrogen-concentration 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.

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