Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr 0.75 Ti 0.25 X ( X
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ORIGINAL PAPER
Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys N. Hamidane 1,2 & Hakim Baaziz 3,4
&
H. Y. Ocak 5 & K. Baddari 3,4 & Ş. Uğur 6 & G. Uğur 6 & Z. Charifi 3,4
Received: 10 January 2020 / Accepted: 23 April 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract Ab initio predictions for strontium chalcogenides such as SrS, SrSe, and SrTe doped with magnetic titanium (Ti) element as the Sr1 − xTixX (X = S, Se, and Te) diluted magnetic semiconductor (DMS) compounds in rock-salt ferromagnetic structure have been studied at concentration x = 0.25, by using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within the framework of spin-polarized density functional theory (SP-DFT). It has been verified that the ferromagnetic (FM) state of the investigated systems is the most stable phase. The estimated structural parameters of strontium chalcogenides are in good agreement with other available theoretical and experimental values. Predicted band structure and density of states have indicated that Sr0.75Ti0.25S, Sr0.75Ti0.25Se, and Sr0.75Ti0.25Te compounds have a half-metallic ferromagnetic behaviors with a direct band gap at (Γ − Γ) direction of the spin down case. In addition, the important half-metallic gaps confirm the right ferromagnetic nature of the compounds used. The results obtained from the magnetic moments showed that the Ti impurity element has major contribution compared with nonmagnetic Sr, S, Se, and Te atoms. The value of total magnetic moments has been evaluated to equal to 2 μB per Ti atom. Considering the significance of the obtained results, the suitable half-metallic features of Sr0.75Ti0.25X (X = S, Se, and Te) compounds can play an important role in spintronic applications. Keywords DFT . Spintronics . Magnetic properties . Band gap . Ferromagnetic materials . Strontium chalcogenides
1 Introduction Spintronics is a new field of electronics that takes advantage the spin of electrons to create materials with new * Hakim Baaziz [email protected] 1
Laboratory of Computer, Mathematics and Physics for Agriculture and Forestry, University of Bouira, Bouira, Algeria
2
Department of Physics, Faculty of Science and Applied Sciences, University of Bouira, 10000 Bouira, Algeria
3
Laboratory of Physics and Chemistry Materials, University of M’sila, M’sila, Algeria
4
Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria
5
Faculty of Science and Art Department of Physics, Dumlupınar University, 43000 Kütahya, Turkey
6
Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey
functionalities in order to support the magnetic data storage industry [1–4]. In this regard, the search for new materials with attractive fundamental features for their exploitations in spintronic applications is still an area of ongoing research work [5–10]. Recently, the motivation for
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