Issue 26, 2024

Exploring half-metallic ferromagnetism and thermoelectric properties of Tl2WX6 (X = Cl and Br) double perovskites

Abstract

Half-metallic semiconductors typically exhibit 100% spin polarization at the Fermi level which makes them desired materials for spintronic applications. In this study, we reported a half-metallic ferromagnetic nature in vacancy-ordered double perovskites Tl2WX6 (X = Cl and Br). The magnetic, electronic, and thermoelectric properties of the material are studied by the use of density functional theory (DFT). For the calculations of exchange–correlation potential, PBE-sol is employed while more accurate electronic band structure and density of states (DOS) are calculated by the mBJ potential. Both materials exhibited structural stability in the cubic structure with Fm[3 with combining macron]m space-group. The mechanical stability is confirmed by their computed elastic constants while their thermodynamic stability is attested by negative formation energy. The spin-based volume optimization suggested the ferromagnetic nature of the materials which is further confirmed by the negative value of the exchange energy Δx(pd). Moreover, computed magnetic moment value for Tl2WCl6 and Tl2WBr6 is 2 μB and the majority of this comes from W. The spin-polarized band structure and DOS confirmed that both materials are half-metallic and at the Fermi level they exhibit 100% spin polarization. Furthermore, in the spin-down state, materials behave as semiconductors with wide bandgaps. Lastly, the thermoelectric properties are evaluated by the BoltzTrap code. The thermoelectric parameters which include the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit (ZT) are investigated in the range of temperatures from 200 to 800 K. The half-metallic ferromagnetic and thermoelectric characteristics make these materials desired for spintronics and thermoelectric applications.

Graphical abstract: Exploring half-metallic ferromagnetism and thermoelectric properties of Tl2WX6 (X = Cl and Br) double perovskites

Article information

Article type
Paper
Submitted
01 Apr 2024
Accepted
24 May 2024
First published
10 Jun 2024
This article is Open Access
Creative Commons BY license

RSC Adv., 2024,14, 18385-18394

Exploring half-metallic ferromagnetism and thermoelectric properties of Tl2WX6 (X = Cl and Br) double perovskites

G. M. Mustafa, Z. Ullah, M. A. Ameer, N. A. Noor, S. Mumtaz and M. K. Al-Sadoon, RSC Adv., 2024, 14, 18385 DOI: 10.1039/D4RA02465F

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