The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulations.

Context: Nowadays, Perovskite materials with diverse compositions and structures have garnered significant attention for their potential applications across various industrial and technological fields. Here, we investigated the structural, electronic, optical, thermodynamic, thermoelectric, and magnetic properties of perovskite PrFeO₃ using density functional theory and Monte Carlo simulations. The optimization results demonstrate that the ferromagnetic phase is more stable than the antiferromagnetic phase. Under the GGA + SOC + U and GGA + mBJ approaches, the electronic results of the PrFeO₃ compound expose the half-metallic and magnetic behavior. It was also demonstrated that introducing dilatation strain can effectively enhance both the mechanical and thermal stability of PrFeO₃. Additionally, the optical properties show that this material has potential uses for solar cells because of its capacity to absorb light in the ultraviolet (UV) spectrum. The maximum values of the Seebeck coefficient reach 90 µV/K at 1000 K, indicating the potential of PrFeO₃ as an efficient thermoelectric material. The magnetic properties exhibit a first transition of spin reorientation (T_SR) at 171.44 K, followed by a second-order transition at 707.15 K. This investigation provides valuable insights into the unstudied aspect of Perovskite PrFeO₃.

Methods: To carry out this investigation, we employed the density functional theory (DFT) implemented in the Wien2k package. To determine the exchange-correlation potential, we utilized the GGA-PBE (Perdew, Burke, and Ernzerhof) approach. The SOC was included based on the second-variational method using scalar relativistic wavefunctions, and electron-electron Coulomb interactions for Fe and Pr are considered in the rotationally invariant way GGA + SOC + U. In this paper, the effective parameter U_eff = U - J was adopted, where U and J stand for the Coulomb and exchange parameters, respectively. Also, we opted for the modified Becke-Johnson potential (mBJ) for comparison. The thermodynamic properties are obtained using the quasi-harmonic Debye model via Gibbs2 software programs. For the calculation of thermoelectric coefficients, a combination of first-principles band structure calculations and the Boltzmann transport theory within the rigid band approximation (RBA) and the constant scattering time approximation (CSTA) was employed, utilizing the BoltzTrap code. Subsequently, we delve into the magneto-caloric and magnetic properties by employing Monte Carlo simulations.