A DFT study on the switching energy of multiferroic capacitor with stable single-phase multiferroic material.

[Display omitted] • First-principles analysis to determine the impact of lanthanum (La) at the A-site and X (Ni, Co, Mn, Ti) at the B-site as mono- and co-dopants on spin-polarized electronic, structure and magnetic characteristics of Cubic BFO structure. • Calculations carried out in the Cambridge Serial Total Energy Package (CASTEP) code by using ultra-soft pseudopotential (USP) under GGA and LDA + U functionals. • The substitution of La and X atoms alters the spin-polarized electronic and dielectric characteristics of BFO, leading to an increase in the density of states (DOS) around the Fermi level. • LaCo and LaNi have shown have high spin polarizations of 87.08% and 82.20%. • Extremely low switching energies of 0.52 aJ and 0.72 aJ, respectively, observed for LaCo and LaNi co-doped BFO systems. In spintronic technology, bismuth ferrite BiFeO 3 (BFO) is a potential multiferroic material for multiferroic capacitor application. In present study, the impact of transition metals X = Co, Ni, Mn, Ti at the Fe-site and rare earth element lanthanum (La) at the Bi-site is investigated using DFT calculation in order to improve the structural stability, spin polarized electronic, and dielectric properties of bismuth ferrite for switching energy of multiferroic capacitor applications. The calculations are carried out in the Cambridge Serial Total Energy Package (CASTEP) code by using ultra-soft pseudopotential (USP). The substitution of La and X atoms alters the spin-polarized electronic and dielectric characteristics of BFO, leading to an increase in the density of states (DOS) around the Fermi level. The observed descending order of the structure stability of co-doped BFO is given as: LaCo > LaNi > LaMn co-doped BFO system. LaCo and LaNi co-substituted systems have shown high spin polarizations of 87.08 % and 82.20 % respectively. Low switching energies of 0.52 aJ and 0.72 aJ, respectively have been observed for LaCo and LaNi co-doped BFO systems for multiferroic RAM capacitor applications. [ABSTRACT FROM AUTHOR]