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Comprehensive DFT investigation of transition-metal-based new quaternary Heusler alloys CoNbMnZ (Z = Ge, Sn): compatible for spin-dependent and thermoelectric applications† by Seh, Ab Quyoom; Gupta, Dinesh C. is a Materials Science article available to read on EtoBox.

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The hunt for high spin polarization and efficient thermoelectric materials has endured for decades. In this paper, we have explored the structural, mechanical stability, magneto-electronic, and thermoelectric properties of two new quaternary Heusler alloys, CoNbMnZ (Z = Ge, Sn), using first-principles simulation methods. The alloys are stable, showing a Y~1~-type phase and ferromagnetic nature. Based on a generalized gradient approximation method, the alloys exhibit metallic nature; upon employing a modified version of the Becke–Johnson potential, both alloys demonstrate half-metallic nature, with gaps of 0.43 and 0.45 eV, which is a precursor for high spin polarization in these alloys. The alloys also follow the necessary Slater–Pauling rule condition __M__~T~ = __Z__~T~ − 24 for half-metallicity and they have a total magnetic moment of 1 __μ__~B~. Elastic parameters convey the mechanical stabilities of these alloys, with Debye temperatures of 518 K and 445 K. These materials act as anisotropic media with respect to longitudinal and transverse sound velocities. Possible energy efficiency and thermoelectric applications were scrutinized __via__ computing Seebeck coefficients, elect

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Author

Seh, Ab Quyoom; Gupta, Dinesh C.

Publisher

The Royal Society of Chemistry; Royal Society of Chemistry; Cambridge: RSC Publishing; Royal Society of Chemistry (RSC) (ISSN 2046-2069)

Published

2020

Language

EN

Field

Materials Science (Physical Sciences)