Investigation insights into electronic structures, exchange splittings, induced ferromagnetism and half-metallic feature in new Ti-doped BaS
B. Doumi +*, A. Mokaddem*× 1), A. Tadjer°
+Faculty of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000 Saida, Algeria
*Instrumentation and Advanced Materials Laboratory, University Center of Nour Bachir El-Bayadh, 32000 El-Bayadh, Algeria
×University Center of Nour Bachir El-Bayadh, 32000 El-Bayadh, Algeria
°Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes,
22000 Sidi Bel-Abbes, Algeria
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 concentration x = 0.75 the
Ba0.25Ti0.75S 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
potential candidat for spintronics.