Electronic, Magnetic, Electric and Magnetocaloric Properties of the Multiferroic Orthorhombic YMnO

Multiferroic oxide materials have attracted much intention in recent years due to their application in different fields such as magnetic refrigeration, spintronic devices. The existence of the magnetocaloric or magnetoelectric coupling or both of them in same rare earth manganites RMnO, where R = Y, Eu, Tb…., are considered as promising compounds for both fundamental and applied research. In this framework, the orthorhombic YMnO appears as one of these materials. In this work, we perform a first-principles study of the electronic, magnetic and electric property of the mutliferroic YMnO using the density functional theory (DFT) within the generalized gradient approximation (GGA) with non-collinear magnetic structure calculations. In purpose to study deeply the different properties of this material physical model will be purposed, the magnetic anisotropy and magnetocaloric properties will be evaluated. Monte Carlo simulation (MCS) using Heisenberg model was employed. Semiconductor behavior was observed for antiferromagnetic type E for this compound, and the strong hybridation p-d related to the super-exchange interaction between Mn–O-Mn bond angle that contributes to the appearance of the electric polarization, weak polarization along the z axis was observed; however, there is high contribution along y axis P∼ −40 (μC / cm ). Regarding the magnetic properties, the exchange couplings J and J were computed, magnetic anisotropy shows that the easy axis is along x axis, and finally we obtain the magnetic critical temperature around 46 K using MCS method. The isothermal magnetic entropy change, the adiabatic temperature change and the relative cooling power (RCP) were calculated for O-YMnO under different magnetic fields. The highest obtained isothermal entropy change is found to be 18.31 J/kg K for H = 10 T. The RCP maximum value is found to be 101.46 J/kg and the adiabatic temperature change reaches a maximum value close to 4.11 K in the field change of H = 10 T.