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

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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.

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Authors and Affiliations

  1. Faculty of Sciences, Department of Physics, University of Saida Dr. Moulay Tahar, 20000, Saida, Algeria

    Malika Hachemaoui, Mohamed Meskine & Bendouma Doumi

  2. Instrumentation and Advanced Materials Laboratory, University Center of Nour Bachir El-Bayadh, 32000, El-Bayadh, Algeria

    Allel Mokaddem & Bendouma Doumi

  3. University Center of Nour Bachir El-Bayadh, 32000, El-Bayadh, Algeria

    Allel Mokaddem

  4. Department of Engineering Physics, Ankara University, 06100, Tandogan, Ankara, Turkey

    Yesim Mogulkoc

  5. Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    Abdelkader Tadjer

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  1. Malika Hachemaoui
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All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by all authors. The first draft of the manuscript was written by author: MH and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Malika Hachemaoui or Bendouma Doumi.

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Hachemaoui, M., Meskine, M., Mokaddem, A. et al. Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO. Opt Quant Electron 53, 296 (2021). https://doi.org/10.1007/s11082-021-02960-6

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