Comprehensive DFT investigation of transition-metal-based new quaternary Heusler alloys CoNbMnZ (Z = Ge, Sn): compatible for spin-dependent and thermoelectric applications.

ABSTRACT: 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 Y₁-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

SUBMITTER: Seh AQ 

PROVIDER: S-EPMC9058381 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature