Abstract
A comprehensive detailed computational investigation of the structural, electronic, magnetic, and mechanical properties of Fe2XAs (X = Mn and Co) Full Heusler Alloy is performed using density functional theory (DFT). Our results reveal that the stable crystal structure of both alloys is the L21 prototype. Also, Fe2MnAs exhibit a half-metallic behavior characterized by a 100% spin polarization at the Fermi level. Furthermore, both alloys possess significant magnetic moments while a high Curie temperature is observed for Fe2CoAs alloy highlighting their suitability for various technological applications. Furthermore, we provide insights into the effect of tetragonal distortion, elucidating their performance under high-pressure conditions.
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