Computational study of Cd-based chalcogenide spinels CdSm2(S/Se)4 for spintronic applications
S. Maqsooda,*, M. A. Javedb, S. Mumtazc, Mohammad K. Al-Sadoond
Chalcogenide Letters, Vol.21, No.6, pp. 449-458, 2024, DOI:10.15251/CL.2024.216.449
Abstract 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 (PBEsolGGA)
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 More >