Investigation Insights into Electronic Structures, Exchange Splittings, Induced Ferromagnetism and Half-metallic Feature
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Investigation Insights into Electronic Structures, Exchange Splittings, Induced Ferromagnetism and Half-metallic Feature in New Ti-doped BaS B. Doumi+∗1) , A. Mokaddem∗× 1) , A. Tadjer◦ + Faculty ∗ Instrumentation
of Sciences, Department of Physics, Dr. Tahar Moulay University of Saida, 20000 Saida, Algeria
and Advanced Materials Laboratory, University Center of Nour Bachir El-Bayadh, 32000 El-Bayadh, Algeria × University
◦ Modelling
Center of Nour Bachir El-Bayadh, 32000 El-Bayadh, Algeria
and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria Submitted 19 September 2020 Resubmitted 27 September 2020 Accepted 27 September 2020
The new Ba1−x Tix S 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, halfmetallicity and exchange splittings in Ba1−x Tix S materials. The origin of ferromagnetism in the Ba1−x Tix S compounds is due to the localized partially occupied 3d (Ti) states related to the double exchange mechanism. The electronic structures of Ba1−x Tix S at concentrations x = 0.25 and 0.5 show half-metallic ferromagnetic character with spin polarization of 100 %. For concentration x = 0.75 the Ba0.25 Ti0.75 S exhibits a metallic nature for two spins channels due to widening 3d (Ti) states in the gap. Therefore, Ba1−x Tix S at concentrations x = 0.25 and 0.5 seems to be potential candidat for spintronics. DOI: 10.1134/S0021364020210018
1. Introduction. The progress of electronic device technology requires reducing the size of electronic components and increasing the speed of data processing. In this respect, a modern field of electronics known as spin-based electronics or spintronics [1, 2] has been developed, where the spin of electron is exploited as a second advantage in addition to its charge aspect in order to create new functionalities in innovative spin-based devices [3–5]. The dilute magnetic semiconductors (DMS) have been studied extensively by researchers due to their electronic and magnetic performances which have considerable interest for various applications in new spintronics devices [6–11]. The advanced technologies of spintronic devices such as magnetic sensors, giant and tunnel magnetoresistance are based on half-metallic (HM) ferromagnetic materials [12–16]. The emergence of the half-metallic ferromagnetic character in DMS allows to benefit from both magnetic and semiconductor properties [6, 17, 18], which make them ideal materials
for spintronics where the two properties of the electron, spin and charge, are utilized to achieve a multifunction variety [19, 20]. The barium chalcogenides BaS, BaSe and BaTe are binary compounds of the alkaline earth type, where they crystallize in the NaCl (B1) structure under normal conditions and undergo a phase transition to the C
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