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

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_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, electrical and electronic lattice thermal conductivities, and, lastly, power factors. The highest S values for Ge- and Sn-based alloys are 60.43 and 68.2 μV K⁻¹, respectively, and the highest power factors are 32 and 35 μW K⁻² cm⁻¹, respectively, suggesting potential efficient applications in thermoelectric power generation.

Possible d–d hybridization for characterizing the electronic profile of the materials.