Structural, electronic and elastic properties of FeCrAs Half-metallic ferromagnetic Half-Heusler Alloy: A First-Principles study

In this work, we employ full potential linearized augmented plane wave approach based on the density functional theory to calculate the structural, electronic, and elastic properties of FeCrAs Half-Heusler compound. For electron exchange, we have considered the most common Generalized Gradient Approximation (PBE-GGA and PBEsol-GGA), as exchange and correlation potential for investigating these properties. The half-metallic ferromagnetic behavior is confirmed by density of states and spin-polarized band structures analysis, which show that the FeCrAs has an indirect band-gap in the spin-down channel and a metallic behaviour in the spin-up channel. Furthermore, the elastic constants (C-ij) and the related elastic moduli confirm their stability in the cubic phase and demonstrate their brittle nature. The Debye's temperature along with compressional, Shear and average elastic wave velocities has also been calculated. Copyright (C) 2022 Elsevier Ltd. All rights reserved.