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

S. Maqsood^a,*, M. A. Javed^b, S. Mumtaz^c, Mohammad K. Al-Sadoon^d

a Centre for Advanced Studies in Physics (CASP), GC University, Lahore -54000
b Department of Mathematics, GC University, Lahore -54000, Pakistan
c Department of Electrical and Biological Physics, Kwangwoon University, Seoul 01897, South Korea
d Department of Zoology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia

* Corresponding Author:

Chalcogenide Letters 2024, 21(6), 449-458. https://doi.org/10.15251/CL.2024.216.449

Received 07 March 2024; Accepted 04 June 2024;

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 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.

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Keywords

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