https://doi.org/10.1140/epjb/s10051-022-00466-y
Regular Article - Computational Methods
First-principles computational study on structural, elastic, magnetic, electronic, and thermoelectric properties of Co2MnGe: a potential Heusler ternary compound
1
Laboratoire de Physique des Matériaux, Université 8 mai 1945, 24000, Guelma, Algeria
2
Laboratoire de Mécanique Industrielle, Université Badji Mokhtar Annaba, 23000, Annaba, Algeria
3
Laboratoire LPR, Département de Physique, Faculté des Sciences, Université Badji Mokhtar Annaba, 23000, Annaba, Algeria
4
Laboratoire de Recherche LSELM, Université Badji Mokhtar Annaba, 23000, Annaba, Algeria
5
Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan
6
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, 81310, Skudai, Johor, Malaysia
Received:
17
August
2022
Accepted:
6
December
2022
Published online:
14
December
2022
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 Co2MnGe 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, Cij, 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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
