Mechanical, magnetic, and electronic characteristics of Sm-based chalcogenides for spintronics and device applications

Abstract

To comprehend the mechanical, electronic, and magnetic properties of chalcogenides HgSm2S/Se4, a DFT-oriented thorough investigation is carried out. The elastic constants and spin-dependent electrical characteristics are determined by using the PBEsol-GGA functional and (mBJ) potential correspondingly. Through optimization, a sufficient amount of energy is discharged by the FM state as compared to nonmagnetic states. By investigating Born stability criteria and formation energy, the structural stabilities of both spinels are verified. The calculated Poisson's and Pugh's ratios showed that both spinels are ductile. The estimation of Curie temperature has supported the existence of a ferromagnetic nature at room temperature. Moreover, the presence of ferromagnetism in both spinels is confirmed by spin-oriented electrical characteristics, owing to the coupling between component states associated with Sm and S/Se.