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.

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。