DFT + U study of the structural, electronic and magnetic properties in the EuCoO3, EuFeO3, and EuCo0.5Fe0.5O3 type perovskite compounds

Abstract

The study of the interactions between rare-earth elements and transition metals plays a crucial role in understanding the diverse magnetic states observed in systems with ABO3 perovskite structure. Exploring their behavior and the impact on their physical properties has such a significant interest, especially considering their potential applications across various technological sectors. In this research, we investigated the structural, electronic, and magnetic properties of three systems EuCoO3 (ECO), EuFeO3 (EFO), and EuCo0.5Fe0.5O3 (ECFO). We used the density functional theory based on the Hubbard model (DFT + U) approach to accomplish this. Our findings reveal that the ECO system has a bandgap of 1.052 eV for the spin down channel, while the spin up channel exhibits band gap of 1.066 eV, while the EFO system exhibits a slightly smaller bandgap of 0.958 eV. On the other hand, the ECFO system displays a bandgap value of approximately 0.961 eV for the spin-up channel and 1.6 eV for the spin-down channel. Furthermore, we observed an antiferromagnetic behavior in the EFO system, whereas the ECO and ECFO systems exhibit ferromagnetic behavior. These results provide insight into the distinct magnetic properties of these materials and contribute to our understanding of their potential applications as functional devices in various technological fields.