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

Amina Djabri, Mohammed Mahdi, Faïçal Chemam (), Chaima Djoulah and Leila Messaoudi
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Amina Djabri: Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi
Mohammed Mahdi: Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi
Faïçal Chemam: Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi
Chaima Djoulah: Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi
Leila Messaoudi: Laboratoire de la Physique Appliquée et Théorique, Université Larbi Tebessi

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 9, 1-7

Abstract: 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 Ueff = 4 eV. The magnetic moment of Fe in phase is 3.65 μB. 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. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10190-6

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