Thermoelectric, electronic and structural properties of CuNMn3 cubic antiperovskite

Using first-principles calculations, in this work we report the structural, electronic and, for the first time, thermoelectric properties of CuNMn3 cubic antiperovskite. The structural properties are explored using GGA and \(\hbox {GGA}{+}\hbox {U}\) approximations. Structural optimization shows that the compound is stable in the ferrimagnetic phase, and the electronic properties confirm the metallicity of this compound. At room temperature, high values of the Seebeck coefficient are obtained between \(-\) 0.8 and 0.5 \(\upmu (\hbox {eV})\) chemical potential, whereas outside this region the Seebeck coefficient diminishes. Also, thermal conductivities are minimal in this region of chemical potential; therefore, the material can be used to achieve thermocouples. Thermal conductivity is high for 900 K. The maximum electrical conductivity is obtained at 0.38 \(\upmu (\hbox {eV})\) chemical potential, with a value of \(4.15\times 10^{20}(\Omega ~\hbox {ms})^{-1}\). The figure of merit ZT values obtained are still low, so for thermoelectric applications of the material, it is necessary to improve the figure of merit coefficient by doping the material with a suitable element.