@Article{CL.2024.216.449,
AUTHOR = {S. Maqsood, M. A. Javed, S. Mumtaz, Mohammad K. Al-Sadoon},
TITLE = {Computational study of Cd-based chalcogenide spinels CdSm<sub>2</sub>(S/Se)<sub>4</sub> for spintronic applications},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {6},
PAGES = {449--458},
URL = {http://www.techscience.com/CL/v21n6/64955},
ISSN = {1584-8663},
ABSTRACT = {In this letter, first-principle computations are utilized in order to explore the Cd-based 
chalcogenide spinels CdSm<sub>2</sub>(S/Se)<sub>4</sub> 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 
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. },
DOI = {10.15251/CL.2024.216.449}
}