a

NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e- Azam Campus, University of the Punjab Lahore, 54590 Pakistan

b

Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru 81310, Malaysia.

c

Department of Mechanical Engineering, College of Engineering, Prince

Mohammad Bin Fahd University, Alkhobar 31952, Saudi Arabia

d

Department of Physics, Division of Science and Technology, University of

Education Lahore, 54770, Pakistan

Bismuth ferrite (BiFeO₃, BFO) is a remarkable multiferroic material with excellent magnetoelectric switching properties. This study examines the effect of transition metal (X = Co, Ni, Mn, Ti) doping at the B-site of hexagonal-phase BFO on its spin-polarized electronic, structural, and magnetic properties for data transfer applications, using the generalized gradient approximation plus Hubbard U (GGA+U) method. All doped BFO systems in the hexagonal phase exhibit 100% spin polarization at the Fermi level, except for Ni-doped BFO. In Mn-doped BFO, atoms show an enhanced magnetic moment compared to pure and other doped BFO, indicating a localized impact of Mn on the magnetic structure. The data transfer parameters such as magnetoelectric coefficient and magnetic force per unit area of pure and doped BFO were examined numerically. Mn- doped BFO exhibits an increase in magnetoelectric coefficient (α) and magnetic force per unit area (MBFO) values, with α reaching 2.46×10-9 s/m and MBFO increasing to 2.46 ×10-7 V·s/m² . Besides this, Co-doped BFO shows moderately high values, with α of 2.30 ×10-9 s/m and a MBFO of 2.30 ×10-7 V·s/m² .