The magnetic properties of boron-doped SrTiO 3 (SrTi 0.75 B 0.25 O 3 ) without and with different vacancies (Sr, Ti and O) are investigated through first-principles calculations. The (B, B)-doping prefers occupy the nearest-neighbor Ti sites in ferromagnetic orders and generates a significantly improved spin magnetization. Spin density distribution changes from uniformly distributed to centrally localized by introducing three types of vacancies, while keeping an approximately equal net magnetic moment of 2 μ B . The net magnetic moments are mainly derived from the magnetized O atoms, except in the system of SrTi 0.75 B 0.25 O 3 with oxygen vacancy, where the Ti and O atoms contribute equally to the total magnetic moment. The synergistic effects of strong p-d and relative weak s-p hybridizations lead to the asymmetric electronic states and induce magnetic moments. The calculation findings reveal that the combination of vacancies and boron-doping in SrTiO 3 can be an efficient strategy to modulate the half-metallic or metallic ferromagnetism behavior.
Wang et al. (Tue,) studied this question.
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