Eur. Phys. J. Plus (2022) 137: 59
https://doi.org/10.1140/epjp/s13360-021-02218-w

Regular Article

Exchange mechanism, ferromagnetic and transport characteristics of Mg-based spinel chalcogenides for spintronic applications

¹ Department of Physics, RIPHAH International University, Campus Lahore, Lahore, Pakistan
² Department of Physics, The University of Lahore, Lahore, Pakistan
³ Department of Physics, Division of Science & Technology, University of Education, Lahore, Pakistan
⁴ Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia

^d Naveed.noor@riphah.edu.pk
^e Ghulam.mustafa@phys.upl.edu.pk

Received: 2 July 2021
Accepted: 26 October 2021
Published online: 24 December 2021

Abstract

In this paper, we elaborate the electronic, magnetic, and thermoelectric properties of MgTi₂S₄ and MgMn₂S₄ spinel chalcogenides for spintronic and thermoelectric applications using DFT-based calculations. The negative value of enthalpy of formation ensures the structural stability of studied sulfides. In addition, energy differences in non-magnetic (NM) and ferromagnetic (FM) phases highlighted that FM phase is more stable than NM phase. Further, the electronic bandgaps have been computed through the modified Becke and Johnson-local density approximation (mBJ-LDA) potential which confirm their half-metallic ferromagnetic nature by exposing their metallic nature in the spin-up channel and semiconducting nature in the spin-down channel and provide quite convincing evidence for the suitability of the studied spinel chalcogenides for spintronic applications. HM ferromagnetism is explained based on the exchange behavior of studied sulfides in terms of calculating exchange energy and hybridization process. The spin polarization induced by Ti/Mn atoms results in total magnetic moments that are elaborated on the basis of the double-exchange model and exchange constants. For thermoelectric applications, we explored electronic transport properties like thermal to electrical conductivity ratio and power factor via BoltzTrap package.