Robust stability, half-metallic ferrimagnetism and thermoelectric properties of new quaternary Heusler material: A first principles approach
Journal
Journal of Magnetism and Magnetic Materials
Journal Volume
502
Date Issued
2020
Author(s)
Ahmad Khandy S.
Abstract
Like full or half-heusler materials, equiatomic quaternary Heuslers (EQH) also display various intriguing physical properties. We carried out the strict and rigorous density functional theory calculations to estimate the stability of novel ferrimagnetic FeMnTaAl alloy. In this work, we considered the thermodynamic, energetic, dynamic and mechanical stability criteria, by evaluating the formation energy, phonon dispersion and elastic constants, respectively, which thereby suggest that the synthesis of FeMnTaAl as bulk phase is likely. Later, the electronic structure, magnetic and transport properties are determined from the ground state parameters. After the structural optimizations, the half-metallic character from spin resolved band structures and local spin moments (1 μB) potentially felicitate its spintronic applications. Conservative estimates of Seebeck coefficient (~85 μV/K at 900 K), lattice thermal conductivity (2.8 W/mK at 300 K) and figure of merit (0.03 at 900 K) have also been put forward in this report. The overall structural stability, ferrimagnetism with large TC accompanied by transport properties will possibly enact the experimental realization for magnetic, thermoelectric or spintronic impressions of this material in future. ? 2020 Elsevier B.V.
Subjects
Aluminum alloys; Calculations; Density functional theory; Electronic structure; Ferrimagnetism; Ground state; Iron alloys; Manganese alloys; Mechanical properties; Mechanical stability; Phonons; Structural optimization; Structural properties; Tantalum alloys; Thermal conductivity; Thermoelectric equipment; Thermoelectricity; Experimental realizations; First-principles approaches; Half-metallicity; Lattice thermal conductivity; Magnetic and transport properties; Phonon dynamics; Structural stabilities; Thermoelectric properties; Stability criteria
SDGs
Type
journal article