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.