Half‐Metallic Ferromagnetism and Multifunctional Physical Properties of Sc2MnIn: A First‐Principles Study

Abstract

A systematic analysis of the crystal structure along with the magnetic, mechanical, electronic, thermodynamic, and optical properties of Sc2MnIn was obtained from first‐principles methods within DFT as integrated into the WIEN2k code. Magnetic calculations confirm that the FM state corresponds to the stable configuration and the ground state with a Curie temperature of around 417 K and a magnetic moment of 2 μB. The obtained elastic constants indicate the mechanical stability and ductility of the compound by satisfying the Born stability conditions. Electronic band structure calculations confirm that a half‐metallic character is observed, with an energy gap of 0.215 eV for the spin‐up states, whereas the spin‐down states display metallic behavior. Optical calculations confirm strong spin‐dependent optical responses in the UV and visible regions. These calculations confirm that Sc2MnIn is a potential candidate for spintronics and optoelectronics.