First principal calculations to investigate structural, electronic, optical, and magnetic properties of Fe3O4and Cd-doped Fe2O4

Abstract

A theoretical study based on Density Function Theory (DFT) was accomplished to explore thestructural, electronic, optical and magnetic propertiesof Fe3O4 and Cd-doped Fe2O4 (cadmium ferrites) using PBE-GGA(Perdew-Burke-Ernzerhof-Generalized Gradient Approximation) for the exchange-correlation potentials. In the present study 10% cadmium (Cd) was doped as a metal ion into ferrites. The structure of Cd-doped Fe2O4 (cadmium ferrites)compound was optimized using the GGA, while the electronic optical and magnetic properties have been explored by employing the modified Beckie-Johnson local spin density approximation scheme(mBJ- LDA). PBE-GGA was performed to determine the structural properties where spin up and spin down configurations of Fe3O4wasobserved.By the comparing electronic properties ofFe3O4and CdFe2O4 in which to spin configuration showing that the material is having anti-ferromagnetic properties where the behavior of Fe atoms spins are oppositely magnetized. The band gap computed using PBE-GGA are improved using mBJ-LDA which is found to be 1.7 eV for CdFe2O4. The results show that band gap is improved by using mBJ-LDA which allows us to study Cd-doped Fe2O4. By doping the 10% of Cd, the bond length in Cd–O and in Fe–O was significantly decreased as compared to Fe3O4.Under the DFT scheme, cadmiumis consistent as dopants for reducing the bandgap of cadmium ferrites. These results indicate that Cd-doped Fe2O4ferritesare appropriateferromagnetic compoundfor promising photovoltaic device applications.