Magnetic, electronic, optical, thermoelectric, and thermodynamic properties of ErMn0.5Fe0.5O3 perovskite via GGA+U approach and Monte Carlo simulations.

In this paper, we study the structural, magnetic, electronic, optical, thermoelectric, and thermodynamic properties of the perovskite ErMn0.5Fe0.5O3. The Wien2K code's implementation of density functional theory (DFT) was used to perform the first principle calculations for this compound utilizing the full potential linearized augmented plane wave form with Total Potential (FP-LAPW) approach. The GGA-PBE and the exchange–correlation potential with Hubbard correction (GGA+U) were used to calculte the bulk modulus, its first derivative, and the optimal lattice parameters. The compounds display metallic nature in the NM and FM states. While in the AFM state, the compound behaves as a half-metal. The electronic transport coefficients have been calculated. The entropy, thermal expansion coefficient, Debye temperature, and heat capacity Cv are calculated. The Monte-Carlo calculation method shows that the magnetization of this material undergoes a second-order transition at a temperature of Néel, TN = 248 K. [ABSTRACT FROM AUTHOR]