Study of Structural, Elastic, Thermal and Transport Properties of Ternary X(X=Co, Rh and Ir)MnAs Obtained by DFT

  • Salim Kadri Dynamic Motors and Vibroacoustic Laboratory, M'Hamed Bougara University of Boumerdes
  • Tourab Mohamed Faculty of Technology, M’Hamed Bougara University, Cité Frantz Fanon, Boumerdes, Algeria
  • Berkani Mahièddine LSELM Laboratory, Badji Mokhtar Annaba University, Annaba, Algeria
  • Amraoui Rabie Material Physics Laboratory - L2PM, 8 May 1945 University of Guelma, Algeria https://orcid.org/0000-0001-9256-488X
  • Bordjiba Zeyneb Material Physics Laboratory - L2PM, 8 May 1945 University of Guelma, Algeria
Keywords: Half-Heusler, DFT, elastic, thermoelectric, transport properties

Abstract

The Density Functional Theory (DFT) with an approximation of generalised gradient is used for the study of elastic, thermodynamic and transport properties and for that of structural stability of ternary Half-Heuslers compounds X(X=Co, Rh and Ir)MnAs. This first predictive study of this compounds determines the mechanical properties such that the compression, shearing, Young modulla and Poisson coefficient without omitting the checking parameters of the nature of these compounds such that hardness, Zener anisotropic facto rand Cauchy pressure. The Pugh ratio and Poisson coefficient have allowed the identification of ductile nature of these compounds. The speed of sound and Debye temperature of these compounds has also been estimated from the elastic constants. The thermodynamic properties have been calculated as well for a pressure interval from zero to 25 GPa. The effect of chemical potential variation on Seebeck coefficient, electric, thermal and electronic conductivities, the power and merit factors have also been studied for different temperatures (300, 600, 900°K), so that these alloys can be better potential candidates for thermoelectric applications.

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Published
2022-03-17
Cited
How to Cite
Kadri, S., Mohamed, T., Mahièddine, B., Rabie, A., & Zeyneb, B. (2022). Study of Structural, Elastic, Thermal and Transport Properties of Ternary X(X=Co, Rh and Ir)MnAs Obtained by DFT. East European Journal of Physics, (1), 47-57. https://doi.org/10.26565/2312-4334-2022-1-07