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

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 6s(2) 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 mu (B). Kerr and ellipticity are calculated by using a spin-orbit coupling and Hubbard potential which present a high angles values -1.0 degrees and 1.5 degrees 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. Graphical abstract