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

Abstract

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.

Oxygen vacancies induced structural distortions, valence fluctuations and enhanced optical properties in BiFe0.83Ni0.17O3

“…The OVs are created in a hexagonal cell of BiFe 0.83 Ni 0.17 O 3 consisting of 30 atoms (six Bi atoms, five Fe atoms, one Ni atom and eighteen O atoms) according to our previous calculations [16]. This cell has six formula units of BFO.…”

“…It is well known that OVs which occur in the synthesized samples of BFO have a strong impact on altering the electronic, magnetic, optical, structural and electrical properties of BFO. In our previous investigation, we have addressed the impact of OVs in BiFe 0.83 Ni 0.17 O 3 on its electronic structure and magnetic properties [16]. In this work [16], we have investigated the effects of OVs created qualitatively and quantitatively nearer and farther to the Ni ion of this material by means of first principles DFT calculations and we have established the existence of all types of spintronic behaviors in this material, which includes spin gapless semiconductor (SGS), bipolar magnetic semiconductor (BMS) and half-metallic (HM) depending upon the precise locations of OVs.…”

“…In our previous investigation, we have addressed the impact of OVs in BiFe 0.83 Ni 0.17 O 3 on its electronic structure and magnetic properties [16]. In this work [16], we have investigated the effects of OVs created qualitatively and quantitatively nearer and farther to the Ni ion of this material by means of first principles DFT calculations and we have established the existence of all types of spintronic behaviors in this material, which includes spin gapless semiconductor (SGS), bipolar magnetic semiconductor (BMS) and half-metallic (HM) depending upon the precise locations of OVs. This investigation also reported the existence of both double exchange and super exchange interactions between Fe and Ni atoms with different magnetic behaviors according to the modeled hexagonal cell [16].…”

“…In this work [16], we have investigated the effects of OVs created qualitatively and quantitatively nearer and farther to the Ni ion of this material by means of first principles DFT calculations and we have established the existence of all types of spintronic behaviors in this material, which includes spin gapless semiconductor (SGS), bipolar magnetic semiconductor (BMS) and half-metallic (HM) depending upon the precise locations of OVs. This investigation also reported the existence of both double exchange and super exchange interactions between Fe and Ni atoms with different magnetic behaviors according to the modeled hexagonal cell [16]. As an extension of this work, here in this present work, we have reported the influence of OVs in modulating the structural and optical properties in BiFe 0.83 Ni 0.17 O 3 by using the DFT approach.…”

Investigation of room temperature ferromagnetism in transition metal doped BiFeO3

“…Mukherjee et al discussed the role of Ni and Co doping in BFO but this review article just discussed the structural and dielectric properties without focussing on magnetic properties [30]. Recently few reports are devoted to identifying the spintronic behaviors in B site Ni-doped BFO on the basis of density functional theory (DFT + U) studies with the induced half-metallic nature [31][32][33]. But these studies are lacking in experimental analysis.…”