Computational investigation of the Fe2XAs (X = Mn and Co) full Heusler alloy: Structural, electronic, and magnetic properties

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 halfmetallic 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.

Automated summary

A comprehensive computational investigation using density functional theory (DFT) was carried out to study the structural, electronic, magnetic, and mechanical properties of Fe2XAs (X = Mn and Co) Full Heusler Alloy. The results show that the stable crystal structure of both alloys is the L21 prototype. In addition, Fe2MnAs exhibits halfmetallic behavior with 100% spin polarization at the Fermi level. Both alloys also possess significant magnetic moments, and Fe2CoAs alloy has a high Curie temperature, making them suitable for various technological applications. Furthermore, insights into the effect of tetragonal distortion on their performance under high-pressure conditions are provided.