Structural, magnetic, electronic, optical and thermoelectric properties of the new CrEuAu2 compound

Abstract

First-principles calculations have been used to determine the properties of the new CrEuAu2 alloy by using the GGA + SOC + U approach. We deduced and discussed the structural, electronic, optical, magnetic, and thermoelectric characteristics of the CrEuAu2 compound. The structural analysis revealed the stability of CrEuAu2 in the ferromagnetic state. Regarding electronic and magnetic attributes, our calculations established that the CrEuAu2 compound exhibits a metallic nature. The optical properties such as the absorption coefficient, the electron energy loss, the extinction coefficient, the refractive index, the real and imaginary part of the optical conductivity, and the real and imaginary part of the dielectric tensor. To complete this study, we examined the thermoelectric properties of the CrEuAu2 material. The Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity, and the lattice thermal conductivity have been examined.