Structural, electronic, thermoelectric, optical, and magnetocaloric properties of Mn-based chalcogenide MnAl2Te4: An Ab initio calculations and Monte Carlo simulations

Abstract

We used the all-electronic full-potential linearized augmented plane wave method to investigate the structural, electronic, thermoelectric, optical, and magnetocaloric properties of MnAl₂Te₄. The compound is characterized as an antiferromagnetic semiconductor. Optical properties, including dielectric function, optical conductivity, absorption, and reflectivity, were analyzed along principal axes to assess optical anisotropy. Thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient, and merit factor, were studied using the Boltztrap code, showing high electrical conductivity at elevated temperatures. MnAl₂Te₄ is a promising candidate for thermoelectric applications due to its high optical and thermal resistance. The Néel temperature is found to be 80 K, and at a magnetic field of 6T, the maximum magnetic entropy change, and specific heat are 0.108 J/kg.·K and 19.81 J/mol.·K, respectively.