First-principles computational study on structural, elastic, magnetic, electronic, and thermoelectric properties of Co 2 MnGe: a potential Heusler ternary compound

In this research work, first-principles computational study is performed on the structural, elastic, thermal, magnetic, electronic, and thermoelectric properties of the ternary Heusler compound Co 2 MnGe in its cubic phase. For this purpose, the “full potential linearized augmented plane-wave FP-L(APW + lo)” approach realized in the WIEN2k code is employed. To determine total energy, the exchange–correlation energy/potential part is treated within the “Perdew–Burke–Ernzerhof (PBE)” parameterized approach of “generalized gradient approximation (GGA) and modified Becke–Johnson (mBJ)” schemes. The magnetic phase stability was predicted via quantum mechanically total energy calculations for both non-magnetic and magnetic phases. Our obtained results for total energy show that the title material is stable in the ferromagnetic phase. The analysis of the profile of density of states (DOS), band structure plots, and the calculations of spin magnetic moment endorse the semi-metallic nature of the title compound. Calculations of the elastic constants, C ij , and results of the elastic moduli, such as bulk modulus ( B ), shear modulus ( G ), Young modulus ( E ), Poisson ratio (ν), and ratio B / G , are reported and analyzed as well. Gibbs computational code based on the “quasi-harmonic Debye model” is used to explore thermal properties, whereas parameters to understand the thermoelectric behavior, BoltzTrap code based on Boltzmann theory for transport properties is applied. Besides that, the chemical potential effect on the Seebeck coefficient and power factor is also analyzed at temperatures 300, 600, and 900 K. The results of thermoelectric parameters of the title Heusler compound, for the spin-down channel, are found good; hence, the obtained results highlight the title compound as a potential candidate for thermoelectric devices. Graphical Abstract Total energy as a function of volume and Seebeck coefficient of Co 2 MnGe