Data from: Occurrence of spintronics behaviour (half-metallicity, spin gapless semiconductor and bipolar magnetic semiconductor) depending on the location of oxygen vacancies in BiFe 0.83 Ni 0.17 O 3

The current communication signifies the effect of oxygen vacancies (OVs) both qualitatively and quantitatively in multiferroic BiFe0.83Ni0.17O3 by an in-depth atomic-level investigation of its electronic structure and magnetization properties, and these materials have a variety of applications in spintronics, optoelectronics, sensors and solar energy devices. Depending on the precise location of OVs, all the three types of spintronic material namely half-metallic, spin gapless semiconductor and bipolar magnetic conductor have been established in a single material for the first time and both super-exchange and double-exchange interactions are possible in accordance with the precise location of OVs. We have also calculated the vacancy formation energies to predict their thermodynamic stabilities. These results can highlight the impact and importance of OVs that can alter the multiferroic properties of materials.

本研究通过对多铁性材料BiFe0.83Ni0.17O3的电子结构与磁化特性开展原子级深度表征，定性与定量地揭示了氧空位（Oxygen Vacancies, OVs）对该材料的调控作用；该类材料在自旋电子学、光电子学、传感器及太阳能器件领域拥有广泛应用前景。基于氧空位的精准分布位置，本研究首次在单一材料中同时实现三类自旋电子学材料特性：半金属性、自旋无带隙半导体特性与双极磁导体特性；且根据氧空位的不同排布，材料中可同时存在超交换相互作用与双交换相互作用。本研究同时计算了氧空位的形成能，以预测其热力学稳定性。上述研究结果凸显了氧空位对材料多铁性特性的调控作用与重要价值。