Eur. Phys. J. B (2020) 93: 166
https://doi.org/10.1140/epjb/e2020-10190-6

Regular Article

Electronic, magneto-optical and magnetic anisotropy properties of tetragonal BiFeO₃

Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi, Tebessa, Algeria

^a e-mail: fchemam@yahoo.fr; fchemam@univ-tebessa.dz

Received: 13 April 2020
Received in final form: 15 June 2020
Published online: 2 September 2020

Abstract

The full potential linear augmented plane wave method including Hubbard potential and spin-orbit coupling are performed to study the structural, electronic, magneto-optical and magnetic anisotropy properties of tetragonal BiFeO₃. Using the exchange correlations potentials generalized gradient plus Hubbard parameter (GGA + U) approximations are used for the description of electron-electron interactions. We studied first the structural properties which present a tetragonal distortion results from the stereochemical 6s² lone pair of Bi⁺² and the Jahn-Teller (JT) distortion effect of Fe⁺³ and the value of c∕a = 1.28. The calculated gap is 2.0 eV at U_eff = 4 eV. The magnetic moment of Fe in phase is 3.65 μ_B. Kerr and ellipticity are calculated by using a spin-orbit coupling and Hubbard potential which present a high angles values −1.0° and 1.5° respectivly. In plane uniaxial and fourfold anisotropy constants are determined from the fit curves of DFT calculation. We observed a predominance of uniaxial anisotopy on the fourdfold anisotropy.