The Magnetic Peculiarity and the Optoelectronic Properties of Pr 2 CrMnO 6 from DFT and Monte Carlo Simulation

We have presented the electronic, optical and the magnetic properties of Pr _2 CrMnO _6 (PCMO) from the first principle density functional theory (DFT). We have synthesized the PCMO and performed the Rietveld refinement of XRD data to determine the lattice parameters. Using these values, we have performed the subsequent DFT calculations. The ferrimagnetic spin configuration has a lower energy value. The energy bandgap is 1.05 eV. The optical sensitivity of PCMO is excellent as its refractive index is 2.2, and the optical dielectric constant is 4.7. The ground-state magnetic moment of Pr, Cr, and Mn is determined to be 1.96 μ _B , -2.69 μ _B , and -3.63 μ _B , respectively. The moment of Pr is opposite to Cr and Mn. So, the interactions between these magnetic ions become very interesting. We have performed the Monte Carlo simulation through the anisotropic Ising model to analyse these peculiar magnetic states. We have determined the anisotropy and the interaction constants from the DFT calculations. The temperature-dependent magnetization turns ferrimagnetic, and the saturation magnetic moment becomes 0.38 μ _B/at. . The transition temperature (T _C ) is found to be 57 K, nearly the same as the experimental one.