Spin effect on electronic, magnetic and optical properties of spinel CoFe2O4: A DFT study.

• DFT has been performed to study the spin interactions on electronic structures, magnetic moments, and optical properties of CoFe 2 O 4. • High DOS at Fermi level manifests strong electron-electron interactions. • The calculated total spin magnetic moments 6.98 μ B is a results of high spin polarization. • The highly spin polarized CoFe 2 O 4 material can be used as spintronic devices as well as optical reflector. This report demonstrates the structural, electronic, magnetic, elastic, and optical properties of spinel CoFe 2 O 4 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 CoFe 2 O 4 from spin density of states are 6.98 μ 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 CoFe 2 O 4 material (~100%) in the Infrared-Visible-Ultraviolet region up to ~30 eV, which suggesting that the CoFe 2 O 4 can also be a good candidate for solar reflector. [ABSTRACT FROM AUTHOR]