Structural and Magnetic Ground State of the Spinel CoFe2O4: A Density Functional Theory Study

Liberato C.A.P.; Jáuregui-Rosas S.R.; Gil Rebaza A.V. · Journal of Superconductivity and Novel Magnetism (2024) · DOI: 10.1007/s10948-024-06825-3

Resumen

We present a computational study based on the Density Functional Theory (DFT) of the magnetic and structural properties of the cobalt ferrite (CoFe2O4). Using ab initio calculations, the electronic structure has been analyzed, and the structural and magnetic ground states were obtained by considering the antiferromagnetic and ferromagnetic coupling in normal spinel and inverse spinel structures, taking into account different cationic distributions at the last one. Furthermore, to understand the effect of the DFT + U calculation, an analysis of the charge distribution and the change of density of states (DoS) parameters, including the bandgap and magnetic moment, was performed. In addition, a clear dependence of the magnetic moment per atom and band gap energy on the Hubbard parameter (U) was observed, with optimal values in GGA + U identified as UFe = 4 eV and UCo = 4 eV. Finally, the electronic rearrangement of the outermost energy levels of the valence band (3d-orbitals) was evidenced when the Hubbard parameter was applied. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

Instituciones: Universidad Nacional de Trujillo