First Principle Study on the Electronic, Magnetic and Phase Stability of the Full-Heusler Compound Fe2CuSi

Abstract

In this study, we have presented a systematic theoretical study about the electronic, magnetic and structural properties of the full-Heusler compound Fe2CuSi based on first principles calculations. The L21-type structure with ferromagnetic configuration is determined to be the ground state. The calculated electronic band structures show metallic behavior for both spin direction and the obtained total magnetic moment of [Formula: see text]B is mostly contributed from the two Fe atoms, which exhibit strong spin splitting effect as revealed from the partial densities of states. Moreover, both mechanical and dynamic stabilities have been accessed and confirmed for Fe2CuSi under its equilibrium ground-state structure. Besides, multiple mechanical parameters have been calculated and they can provide valuable reference for its practical applications. Lastly, we also evaluate the tetragonal phase by introducing tetragonal strain of [Formula: see text] ratio and results show that the cubic phase maintains the lowest total energy throughout the whole studied strain range, even with [Formula: see text] cell volume variations.