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Electronic, magneto-optical and magnetic anisotropy properties of tetragonal BiFeO 3
The European Physical Journal B ( IF 1.6 ) Pub Date : 2020-09-02 , DOI: 10.1140/epjb/e2020-10190-6
Amina Djabri , Mohammed Mahdi , Faïçal Chemam , Chaima Djoulah , Leila Messaoudi

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 ca = 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



中文翻译:

四方BiFeO 3的电子,磁光和磁各向异性

摘要

进行了包括哈伯德势和自旋轨道耦合在内的全势线性增强平面波方法,以研究四方BiFeO 3的结构,电子,磁光和磁各向异性。使用交换相关势,广义梯度加Hubbard参数(GGA + U)近似值可用于描述电子-电子相互作用。我们首先研究了由Bi +2的立体化学6 s 2孤对和Fe +3的Jahn-Teller(JT)畸变效应以及ca = 1.28引起的四方畸变结果的结构性质。在U处计算的间隙为2.0 eVeff = 4 eV。Fe的相的磁矩为3.65 μ。克尔和椭圆率是通过使用自旋轨道耦合和哈伯德电位来计算的,哈伯德电位分别表示高角度值-1.0°和1.5°。根据DFT计算的拟合曲线确定平面内的单轴和四倍各向异性常数。我们观察到在四重各向异性上单轴各向异性占优势。

图形概要

更新日期:2020-09-02
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