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

Hamidane N., Baaziz H., Ocak H. Y., Baddari K., Ugur Ş., Ugur G., ...Daha Fazla

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, cilt.33, sa.10, ss.3263-3272, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 33 Sayı: 10
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1007/s10948-020-05527-w
  • Dergi Adı: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.3263-3272
  • Anahtar Kelimeler: DFT, Spintronics, Magnetic properties, Band gap, Ferromagnetic materials, Strontium chalcogenides, HALF-METALLIC FERROMAGNETISM, THERMODYNAMIC PROPERTIES, ELASTIC PROPERTIES, PHASE-TRANSITION, 1ST-PRINCIPLES, SRS, SRTE, SPINTRONICS, DESIGN
  • Gazi Üniversitesi Adresli: Evet

Özet

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 concentrationx = 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 (Gamma - Gamma) 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 mu B 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.