Phase Transitions ( IF 1.3 ) Pub Date : 2021-04-03 , DOI: 10.1080/01411594.2021.1910264 L. Idrissi 1 , N. Tahiri 1 , O. El Bounagui 2 , H. Ez-Zahraouy 1
ABSTRACT
The electronic, magnetic, optical and transport properties of ZnFe2O4 compound are calculated using the density functional theory implemented on Wien2k code with GGA + U approximation. The results obtained are in good agreement with the experimental results. In the visible range, ZnFe2O4 has a coefficient of absorption over 104/cm. The first and main critical point calculated with GGA + U appears at 2.10 eV, which is known as optical absorption edge. In addition, the X-ray Magnetic Circular Dichroic (XMCD) spectra exhibit two peaks in L3 edge revealing the existence of Fe3+ and Fe2+ ions, occupying the octahedral sites. Finally, using XMCD and XAS methods, we can calculate the spin and orbital moments of bulk spinel ferrite ZnFe2O4 compound.
中文翻译:
尖晶石 ZnFe2O4 化合物物理性质的理论研究:Ab-initio 计算
摘要
ZnFe 2 O 4化合物的电子、磁性、光学和传输特性是使用密度泛函理论计算的,该理论在 Wien2k 代码上使用 GGA + U 近似计算。得到的结果与实验结果非常吻合。在可见光范围内,ZnFe 2 O 4的吸收系数超过10 4 /cm。用 GGA + U 计算的第一个和主要临界点出现在 2.10 eV,这被称为光吸收边。此外,X 射线磁圆二向色 (XMCD) 光谱在 L3 边缘显示出两个峰,表明存在 Fe 3+和 Fe 2+离子,占据八面体位置。最后,使用 XMCD 和 XAS 方法,我们可以计算块体尖晶石铁氧体 ZnFe 2 O 4化合物的自旋和轨道矩。