This report demonstrates the structural, electronic, magnetic, elastic, and optical properties of spinel CoFe₂O₄ using generalized gradient approximation (GGA). Both the spin and non-spin polarized density functional theory (DFT) have been used to study the influence of spin interactions on electronic structures, spin magnetic moments, and optical properties. The calculated magnetic moments of CoFe₂O₄ from spin density of states are 6.98 ${\mu }_{\mathit{B}}$ per formula unit. The Fe and Co ions prefer high spin orientations owing to the cationic polarization because of crystal field strength and intra-atomic exchange interactions, which induces large spin magnetic moments. The high values of spin magnetic moments confirm strong spin orbit coupling due to strong electron-electron interactions and can be a promising for spintronic application. Moreover, the calculated high reflectivity of CoFe₂O₄ material (~100%) in the Infrared-Visible-Ultraviolet region up to ~30 eV, which suggesting that the CoFe₂O₄ can also be a good candidate for solar reflector.

该报告使用广义梯度近似（GGA）证明了尖晶石CoFe ₂ O ₄的结构，电子，磁性，弹性和光学性质。自旋和非自旋极化密度泛函理论（DFT）都已用于研究自旋相互作用对电子结构，自旋磁矩和光学性质的影响。根据状态的自旋密度计算得出的CoFe ₂ O _4的磁矩为6.98${\mu }_{\mathit{乙}}$每个公式单位。Fe和Co离子由于阳离子极化作用而偏向于高自旋取向，这是因为晶体场强度和原子内交换相互作用引起了较大的自旋磁矩。自旋磁矩的高值证实了由于强大的电子-电子相互作用而产生的强自旋轨道耦合，对于自旋电子学应用而言可能是有前途的。此外，计算得出的CoFe ₂ O ₄材料在高达约30 eV的红外-可见-紫外线区域的高反射率（〜100％），这表明CoFe ₂ O ₄也可以用作太阳能反射器的良好选择。