Magneto-Electronic and Optical Properties of Full Heusler Alloy, Y2FeSi: a First Principle Calculation With and Without Spin–Orbit Coupling Effect

Abstract

The first principle calculation to investigate the structural, optoelectronic, and magnetic properties of the Y2FeSi Heusler alloy (HA) using the Wien2K code has been discussed in detail in the present manuscript. To estimate the physical properties of the HA, PBE-GGA and mBJ exchange–correlation functional were applied. The electronic charge density contour plot represents the dominant ionic character among the atomic configurations of Y2FeSi compound. Density of states (DOS) across the Fermi level (EF) exhibits the prominent role of Fe-3d electronic states along with Y-4d and Si-2p electronic states. Estimated spin polarization (SP ~ 75%) from the DOS profile suggests the metallic nature with magnetic (ferromagnetic having magnetic moment ~ 1.65 µB/cell for the HA) ordering of the compound. Phonon spectra represents the dynamical stability of the Y2FeSi compound. Additionally, the consequence of spin–orbit coupling (SOC) on material’s physical properties was also explored. Band structure (BS) with SOC effect shows additional energy levels across the EF, due to splitting of Y-atoms’ energy levels. A dielectric function was assessed with and without SOC to study the optical properties. Overall, Y2FeSi HA reveals interesting electronic, magnetic, and optical properties that have the potential for application in optical and spintronic devices. © 2022, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.