Abstract
The new Ba1 − xTixS compounds based on the titanium (Ti)-doped BaS at various concentrations x = 0.25, 0.5, and 0.75 were characterized using the first-principle concepts of density functional theory. We investigated the doping effect of titanium on the structural and electronic properties, induced ferromagnetism, half-metallicity, and exchange splittings in Ba1 − xTixS materials. The origin of ferromagnetism in the Ba1−xTixS compounds is due to the localized partially occupied 3d (Ti) states related to the double exchange mechanism. The electronic structures of Ba1 − xTixS at concentrations x = 0.25 and 0.5 show half-metallic ferromagnetic character with spin polarization of 100%. For the concentration x = 0.75, the Ba0.25Ti0.75S compound exhibits a metallic nature for two spins channels due to widening 3d (Ti) states in the gap. Therefore, Ba1 − xTixS at concentrations x = 0.25 and 0.5 seems to be a candidate for spintronics.
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Doumi, B., Mokaddem, A. & Tadjer, A. Investigation Insights into Electronic Structures, Exchange Splittings, Induced Ferromagnetism, and Half-Metallic Feature in New Ti-Doped BaS. Jetp Lett. 112, 568–576 (2020). https://doi.org/10.1134/S0021364020210018
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DOI: https://doi.org/10.1134/S0021364020210018