The magnetocaloric, magnetic, optical, and thermoelectric properties of EuB6 compound: DFT and Monte Carlo study

Abstract

AbstractThe hexaboride EuB6 has been proven to have qualities that theoretically travel from being electronic to being magneto‐caloric. Under GGA‐PBE and GGA + SOC + U schemes, first‐principles calculations have been used to examine the electronic band structure and density of states. The magnetic moment and the interaction constant have each been calculated using DFT. Additionally, the thermoelectric properties are considered within the particular transport restrictions in order to determine the dimensionless figure of merit (ZT). The extremum of the ZT for EuB6 is determined by using the Seebeck, electrical, thermal, and lattice conductivity coefficients, which are computed. At 1800 K, a maximum ZT of 0.22 is discovered. The computed values of optical conductivity, electron energy loss, absorption coefficient, dielectric tensor, refractive index, and extinction coefficient throughout the range of 0–13 eV anticipate the optical considerations of such an alloy. The infrared spectrum is that where this chemical is active. The critical temperature (Tc) has been determined using the Metropolis algorithm and the Monte Carlo simulation. The material exhibits a ferromagnetic to paramagnetic phase transition, as indicated by temperature‐dependent magnetization. The magnetocaloric efficiency of this material can be measured using the magnetic entropy change (−ΔSm) and the relative cooling power.