Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke–Johnson Approach

2022

Energy Storage

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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.

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quaternary Heusler alloy CoZrMnAs competent candidate for spintronics and thermoelectric technologies

Seh

2022

Energy Storage

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“…Searching of new materials, particularly the Heusler alloys has attained significant attention from the material scientists worldwide due to their intricate and remarkable tunable properties [1]. Intensive theoretical and experimental research activities are going for crystalline materials like Heusler alloys [2], chalcogenides [3], skutterudites [4], perovskites [5], and so forth possibly due to their promising technological applications. Researchers all over world are looking for smart materials that are multifunctional and multidimensional and the prediction of new materials with some predefined properties such as half‐metallicity, high spin polarization, large integral magnetic moments [6–8].…”

Section: Introductionmentioning

confidence: 99%

Robustness in ferromagnetic phase stability, half‐metallic behavior and transport properties of cobalt‐based full‐Heuslers compounds: A first principles approach

Sofi

Int J of Quantum Chemistry

2020

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Heusler alloys fill up the demanding gaps and becomes a point of prestige due to their interesting multi‐dimensional and remarkable applications in future technologies like spintronics and thermoelectrics. Self‐consistent ab‐initio calculations with highly precise spin‐polarized density functional theory associated with Boltzmann transport scheme have been perform to investigate the structural stability, mechanical, magneto‐electronic, thermo‐physical and thermoelectric transport properties of Co2VX (X = Sn, Sb) Heuslers. The equilibrium lattice parameters at the cost of structural optimizations are observed to agree with the available experimental data. The occurrence of perfect band occupation and interpretation of density of states through the modified version of Becke Johnson scheme delivers more precise and accurate results rather than GGA and GGA + U, possessing an indirect band gap of 1.12 eV and 1.34 eV in spin down channel of Co2VX (X = Sn, Sb) Heuslers respectively. Robustness of various elastic constants and its other associated mechanical constituents against external forces is checked to define the stability of these alloys. The transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor and zT have been put together to express their thermoelectric response. Conservative estimates of Seebeck coefficient and zT demonstrate its extending application stand in thermoelectric energy harvesting technologies. Furthermore complete and precise description of thermo‐physical behavior of the vital quantities like Debye temperature, thermal expansion, Grüneisen parameter and specific heat were examined to check its thermo‐dynamical stability against temperature and pressure variation.

“…Most of the TE efficient materials found are chalcoginides like Bi 2 Te 3 . However, other families of alloys such as skutterudites, clathrates, and Heusler alloys are also suitable candidates for TE technology. Recently, perovskites have attained much attention due to their novel application to TE technology.…”

Section: Introductionmentioning

confidence: 99%

Understanding the origin of half‐metallicity and thermophysical properties of ductile La ₂ CuMnO ₆ double perovskite

Mir

2019

Int J Energy Res

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Summary For first time, the magneto‐electronic structure with thermoelectric and mechanical properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first‐principle methods. Generalized gradient approximation and modified Becke‐Jhonson potentials are integrated to figure out exchange‐correlation potential. The alloy stabilizes in cubic structure with ferromagnetic nature and determined structural parameters are consistent with experimental results. The band profile reveals the half‐metallic character, which is further confirmed by calculated electronic conductivities of up and down spin channels. The effect of pressure on the structural and electronic profile is demonstrated here. The analysis of the transport properties portrays that the highest value of 0.39 is achieved for figure of merit at higher temperatures. The mechanical stability of La2CuMnO6 is established, by determination of elastic constants. The calculated elastic parameters specify the ductile behavior of alloy with high melting temperature. The efficient thermoelectric parameters with half‐metallic and ductile character suggest the likelihood of applications of alloy to design hard spintronic devices or potential thermoelectric materials.