The Physical Properties of the Half-Heusler MnCoBi Compound: DFT and Monte Carlo Studies

First-principles calculations and Monte Carlo simulations were employed to examine the properties of the MnCoBi Half-Heusler alloy across various domains, including its structural, electronic, optical, thermodynamic, magnetic and magnetocaloric characteristics. The structural analysis unveiled the stability of MnCoBi in a ferromagnetic state. Regarding electronic and magnetic attributes, the calculations demonstrated that MnCoBi exhibits a half-metallic nature, featuring an indirect band gap of 0.487 eV spin down when employing GGA + U + SOC. Furthermore, the evaluation of elastic properties indicated that the formation of the MnCoBi compound is indeed elastically stable. The optical properties, encompassing the dielectric function, optical conductivity, refractive index, absorption coefficient, reflectivity, and electron energy loss, were also computed and the results were thoroughly examined. Additionally, the thermodynamic properties of the MnCoBi compound were explored using the Debye quasi-harmonic model. The investigation delved into the magnetic behavior of the system as a function of temperature. Finally, the study presented magnetocaloric properties and delved into the hysteresis cycles concerning external magnetic field variations.