Quaternary Heusler alloy CoZrMnAs competent candidate for spintronics and thermoelectric technologies

• Published in: Energy storage (Hoboken, N.J. : 2019) N.J. : 2019), 2022-08, Vol.4 (4), p.n/a
• Main Authors: Seh, Ab Quyoom, Gupta, Dinesh C.
• Format: Article
• Language: English
• Subjects: 100%spin polarization; Debye temperature; Density functional theory; d‐d hybridization; Ferromagnetism; half metalicity; Heusler alloys; high Seebeck and power factor; Lattice parameters; Magnetic moments; Power factor; Quaternary alloys; Spintronics; Thermal expansion; Thermoelectricity; Transition metals; Waste heat recovery; Zirconium
• ISSN: 2578-4862; 2578-4862
• DOI: 10.1002/est2.324

We examined the quaternary Heusler alloy CoZrMnAs using Wein2k simulation code based on density functional theory. The structural results prove that the CoZrMnAs alloy is stable in the Y1‐type structure with a relaxed lattice constant of 0.62390 nm, which is ferromagnetic in nature. The electronic properties indicate that CoZrMnAs exhibits a half‐metallic nature with energy of 0.56 eV and the states at the Fermi level are 100% spin polarized. The magnetic moment of CoZrMnAs was found to be 1.0 μB per formula unit (fu) and is in accordance to Slater‐Pauling rule Mt = Zt − 24. The existence of gap is elaborated with viable d‐d hybridization among the transition metals Co, Zr, and Mn. Thermodynamic parameters like specific heat capacity, Debye temperature, and thermal expansion coefficient had been analyzed with the aid of Gibbs2 code. Furthermore, the thermoelectric parameters have been elucidated by the BoltzTraP2 code. The utmost values of total Seebeck and power factor are 64.11 μV/K and 36.75 (μW K−2 cm−1) at 900 K. These parameters assure the applications of alloy in waste heat recovery.