Open AccessFirst principles band structure investigation of cubic spinel CuMn2Te4Compound for thermoelectric applications
Author(s) -
S. Priyadharshini,
M. Sundareswari,
E. Viswanathan
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2070/1/012037
Subject(s) - ferromagnetism , condensed matter physics , materials science , seebeck coefficient , heusler compound , spinel , fermi level , electrical resistivity and conductivity , thermoelectric effect , fermi energy , spin (aerodynamics) , electronic band structure , magnetic moment , physics , thermodynamics , thermal conductivity , metallurgy , quantum mechanics , composite material , electron
Spinel CuMn 2 Te 4 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 CuMn 2 T e 4 compound tend to stabilise at ferromagnetic phase. Non vanishing bands at the Fermi Energy level illustrates the metallic nature of CuMn 2 Te 4 at 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 CuMn 2 Te 4 . 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 2.33×10 17 Wm −1 s −1 K −2 /1.001×10 10 Wm −1 s- −1 K- −2 respectivelyfor FM up-spin/down-spin phases. A total magnetic moment of 7.11003 μ B /F.U. is obtained for the energetically favourable ferromagnetic phase of CuMn 2 Te 4 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 CuMn 2 Te 4 .