Abstract
The single-phase bismuth ferrite BiFeO3 (BFO) has garnered significant interest due to its spintronic-based switching properties observed at room temperature. The first-principles calculations were executed to examine the spin-polarized electronic, dielectric, and structural characteristics of co-doped BFO with lanthanum (La) at A-site and cobalt (Co), nickel (Ni) at B-site in its hexagonal phase (Bi1-αLaαFe1-βNiβO3 with α = β = 0.04) with generalized gradient approximation (GGA-PBE). The highest value (1.01 × 10−11 A) of total current observed in La Ni co-doped BFO, featuring a distinct spin current of the same magnitude, attributed to spin polarization at the Fermi level (100 %). Additionally, Co-doped BFO exhibits the highest observed spin current density (1.05 × 109A/m2) and charge current density (1.03 × 10−5A/m2). In case of dielectric switching properties, the Ni-doped BFO displays the lowest values of linear dielectric polarization (6.00 × 10−2 C/m2), polarization charge at its interface (1.27 × 10−17 C), capacitance (4.23 × 10−15 F), and switching energy (3.81 × 10−19 J), which is particularly lower than the reported switching energy (1.92 aJ) of multiferroic capacitor.
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