Electronic and Magneto-Electric properties of YFeO3

Abstract

In this study, we have thoroughly investigated the electronic, magnetic, and electrical properties of yttrium orthoferrite using density functional theory (DFT) within the generalized gradient approximation (GGA) and the (GGA + U) approach, which incorporates the Hubbard term (U). Both approximations consistently reveal a semiconductor behavior and an antiferromagnetic behavior of type-G between the iron (Fe) ions. To delve deeper into the magnetic interactions within YFeO3, we have proposed a physical model. This model allows us to calculate the magnetic exchange coupling and magnetic anisotropy parameters through DFT calculations. Additionally, we have conducted computations to determine the electric polarization. Our results have shown that the electric polarization in YFeO3 is exclusively derived from electronic polarization. We have also explored the relationship between the direction of electric polarization and the easy-axis magnetization. In our investigation, we found that both the electric polarization and easy-axis magnetization align along the c-axis in both approximations. Furthermore, we have examined the influence of the Hubbard term on the direction of polarization. To assess the magnetic temperature transition, we employed Monte Carlo simulations using the Ising model. The critical temperature, denoted as TN, obtained with the GGA approximation is found to be 726.66 K. Remarkably, this value closely matches the experimental critical temperature when compared to the critical temperature obtained with the GGA + U approximation.