Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

Hachemaoui M., Meskine M., Mokaddem A., Doumi B., MOĞULKOÇ Y., Tadjer A.

OPTICAL AND QUANTUM ELECTRONICS, vol.53, no.6, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 53 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.1007/s11082-021-02960-6
  • Journal Name: OPTICAL AND QUANTUM ELECTRONICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Electronic properties, Exchange splitting, Ferromagnetism, Spintronics, ALKALINE-EARTH CHALCOGENIDES, OPTICAL-PROPERTIES, SPINTRONIC MATERIALS, OXIDES, ALLOYS, IIA, SEMICONDUCTORS, ABSORPTION, PARAMETERS, BARIUM
  • Ankara University Affiliated: Yes

Abstract

The first principle methods are employed to determine the electronic properties, half-metallic ferromagnetism and exchange splitting in Ba1-xTixO compound based on titanium (Ti)-doped BaO at concentration x = 0.125. The generalised gradient functional of Wu and Cohen is utilized to characterize the structural parameters of both BaO and Ba0.875Ti0.125O materials, whereas the Tran-Blaha-modified Becke-Johnson potential is used to calculate the magnetic properties and electronic structures with perfect band gaps. The variations of lattice constants and bulk modulus of Ba0.875Ti0.125O were investigated. In Ba0.875Ti0.125O, the ferromagnetic arrangement is mainly endorsed by the direct exchange splitting. The Ba0.875Ti0.125O compound is true half-metallic ferromagnetic and 100% spin polarization with a half-metallic gap of 0.803 eV. Consequently, the Ba0.875Ti0.125O can be considered as potential material for spintronics.