Computational study of Cd-based chalcogenide spinels CdSm2(S/Se)4 for spintronic applications.

In this letter, first-principle computations are utilized in order to explore the Cd-based chalcogenide spinels CdSm2(S/Se)4 spinels. Generalized gradient approximation (PBEsol- GGA) and modified Becke-Johnson potential (mBJ) are used to calculate structural, mechanical, spin-polarized electronic and magnetic features. The optimization analysis demonstrates that ferromagnetic contends of both chalcogenides releases a greater amount of energy than the anti-ferromagnetic contends. Further, structural and thermodynamic stability are justified through the calculations Born stability criteria and formation energy. Additionally, mechanical features indicate both chalcogenides are ductile in nature through calculations of Poisson's and Pugh ratios. Curie temperature (Tc) in terms of Heisenberg simulation and the corresponding density of states is also calculated for ferromagnetic stability of both chalcogenides. Spin polarized electrical characteristics that are spin-polarized are indicative of a half-metallic ferromagnetic nature (spin-down indicates the semiconductor nature, while the spin-up is metallic nature). Total magnetic moments of both chalcogenides are appear due to hybridization of f-states of rare earth (Sm) element and p-states of chalcogenides. [ABSTRACT FROM AUTHOR]