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.

本研究通过原子级深度表征多铁性BiFe0.83Ni0.17O3的电子结构与磁化特性，从定性与定量两个维度阐明了氧空位（oxygen vacancies, OVs）对该材料的调控作用。这类材料在自旋电子学、光电子学、传感器及太阳能器件中具有广泛应用前景。本研究首次在单一材料中，依据氧空位的精准位置，实现了三类自旋电子学材料的共存——半金属材料、自旋无带隙半导体与双极磁导体；且根据氧空位的位置差异，超交换相互作用与双交换相互作用均可能发生。我们还通过计算空位形成能，预测了该材料的热力学稳定性。本研究结果凸显了氧空位对调控材料多铁性的重要影响与关键意义。