Quaternary Heusler alloy CoZrMnAs competent candidate for spintronics and thermoelectric technologies

Abstract

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.

A computational study of TiHfPtZ (Z = Al, Ga, In) quaternary heusler compounds for spintronics applications

“…Recently, the HMF has been found in some quaternary compounds like CoFeTiZ (Z = Ge, Sb) [10], CoZrMnAs [11] TiHfOsX(Al,Ga,In) [12], ZrCoTiZ(Si, Ge, Ga, Al) [13], YRhTiGe [14], Hf2Val [15], Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) [16], CoFeNbZ (Z = Al, Si, Ge, Sn) [17], ZrRhHfZ (Z = Al, Ga, In) [18], TiHfIrZ (Z =Al, Ga, In) [19], CoCrScSn [20], FeMnTaAl [21] etc In this present study, we have investigated the electronic and magnetic properties of TiHfPtZ (Z = Al, Ga, In) compounds by using first principles calculations and all the compounds reveal half-metallic property.…”

Tantalum half-Heusler alloys RbTaSi and RbTaGe: potential candidates for desirable thermoelectric and spintronic applications

“…11,12 In the past three decades, a huge number of Heusler alloys have been shown to depict half-metallic characteristics. 13–15 Their tunability in electronic structure, spin coupling phenomena, charge distributions, and subsequent multidimensional and multifunctional properties have drawn the interest of researchers worldwide. The ternary half Heusler alloys (XYZ), including MnCrP, 16 Ti 0.5 Zr 0.5 NiSn, 17 CrZSi (Z = Sc, Ti), 18 LiMnZ (Z = N, P, Si), 19 XCrZ (X = Li, K, Rb, Cs; Z = S, Se, Te), 20 TaXY (X = Ru, Rh; X = Sb, Bi, Sn, and Pb) 21 and many others possess some novel properties, including good optical absorbance, high figure of merit, and half-metallicity.…”

Thermoelectric properties of La1.96Sr0.04CuO4 for energy harvesting and storage applications

“…In the oxide family, La 2‐x Sr x CuO 4 may be a prominent candidate for thermoelectric cooling applications below room temperature 7 . Here, it is important to mention that the thermoelectric properties of a material depend on a dimensionless parameter termed ‘figure of merit ( ZT )’ 8,9 . The figure of merit is a function of three mutually coupled physical quantities, that is, electrical conductivity ( σ ), thermo‐power ( S ) and thermal conductivity ( λ ) as: .…”

“…7 Here, it is important to mention that the thermoelectric properties of a material depend on a dimensionless parameter termed 'figure of merit (ZT)'. 8,9 The figure of merit is a function of three mutually coupled physical quantities, that is, electrical conductivity (σ), thermo-power (S) and thermal conductivity (λ) as: ZT ¼ S 2 σT=λ. However, the total thermal conductivity may be separated into the electronic (λ el ) and lattice contributions of thermal conductivity (λ ph ) by: λ T ð Þ ¼λ ph þ λ el .…”