First principles band structure investigation of cubic spinel CuMn2Te4Compound for thermoelectric applications

Abstract

Spinel CuMn2Te4 material is investigated for its nonmagnetic and ferromagnetic phases by first principles calculation using the FP-LAPW method. Exchange and correlation are treated with GGA. T otal energy calculations reveal that CuMn2T e4 compound tend to stabilise at ferromagnetic phase. Non vanishing bands at the Fermi Energy level illustrates the metallic nature of CuMn2Te4at both of its nonmagnetic and ferromagnetic phases. Transport properties are studied using the BoltzTraP code at 325K. Thermo power of -26.22μv/k is estimated for nonmagnetic CuMn2Te4. At ferromagnetic phase, these values are predicted as 84.85μv/kand 53.39μv/k respectively for spin-up and spin-down states. Computed power factor values are 2.29 x1014Wm-1s-1K-2for NM phase and 2.33×1017Wm−1s−1K−2/1.001×1010Wm−1s-−1K-−2respectivelyfor FM up-spin/down-spin phases. A total magnetic moment of 7.11003 μB/F.U. is obtained for the energetically favourable ferromagnetic phase of CuMn2Te4 compound. High pressure investigations reveal the possibility of electronic topological transition that may lead to changes in the Fermi Surface topology and hence changes in the physical properties of nonmagnetic CuMn2Te4.