Spin-dependent rare-earth-based MgPr2X4 (X = S, Se) spinels investigations for spintronic and sustainable energy systems applications

Mahmood, Asif and Rashid, M. and Safder, Kanza and Waqas Iqbal, M. and Noor, N.A. and Ramay, Shahid M. and Al-Masry, Waheed and Al-Garadi, Najib Y.A. (2021) Spin-dependent rare-earth-based MgPr2X4 (X = S, Se) spinels investigations for spintronic and sustainable energy systems applications. Results in Physics, 20. p. 103709. ISSN 22113797

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Abstract

In this paper, density functional theory (DFT) calculations are performed to investigate the spin-dependent
mechanical, electronic, magnetic, optical, and thermal transport properties of rare-earth-based chalcogenides
MgPr2X4 (X = S, Se) spinels. The mechanical properties are obtained by employing the modified Perdew-Burke-
Ernzerhof generalized gradient approximation (PBEsol GGA). Also, the modified Becke and Johnson (mBJ)
potential is engaged in examining the electronic, magnetic, optical, and transport properties. Structural stability
in the ferromagnetic (FM) phase is confirmed by calculating the energy difference between the FM and nonmagnetic
states. Besides, the formation energies are computed for thermodynamic stability. The strong hybridization
near the Fermi level comes from chalcogenides 2p-states and f-states of rare-earth metals, which
results in the total magnetic moments. The in-depth optical properties are evaluated in terms of dielectric
constant and refraction. Lastly, electronic thermal coefficients, such as Seebeck coefficient, electrical and thermal
conductivity, and power factor, are also probed and suggested studied spinels as promising sustainable energy
materials.

Item Type:	Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Engineering and Applied Sciences (FEAS) > Department of Basic Sciences Lahore
Depositing User:	Dr. Waqas Iqbal
Date Deposited:	26 Dec 2020 09:44
Last Modified:	26 Dec 2020 09:44
URI:	http://research.riphah.edu.pk/id/eprint/1185

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