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<p>First-principles calculations based on density functional theory (DFT) were performed using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA) to investigate the electronic, magnetic, and thermal stability of Ti<sub>1−x</sub>Tc<sub>x</sub>O<sub>2</sub>, TiO<sub>2−x</sub>V<sub>x,</sub> and Ti<sub>1−x</sub>Tc<sub>x</sub>O<sub>2−y</sub>V<sub>y</sub> diluted magnetic semiconductor systems for various dopant concentrations. The KKR-CPA approach is particularly suitable for describing substitutional disorder in doped materials, allowing for an accurate treatment of random doping without the need for large supercell models. The results reveal that both Tc- and V-doped rutile TiO<sub>2</sub> exhibit half-metallic behavior with spin polarization at the Fermi level. Furthermore, the disordered local moment (DLM) state is found to be energetically more stable than the ferromagnetic (FM) state in Tc-doped TiO<sub>2</sub>, whereas V-doped TiO<sub>2</sub> stabilizes in a ferromagnetic configuration. Co-doping with V introduces hole carriers that promote the stabilization of ferromagnetism in Tc-doped systems. The calculated Curie temperatures (T<sub>C</sub>) exceed room temperature (RT), indicating that these materials are promising candidates for spintronic applications.</p>

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Effects of V and Tc co-doping on the electronic and magnetic properties of TiO2

  • 期刊论文

  • 发表日期：

    2026年7月14日

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  • A. Maftouh,
  • R. Redouane,
  • L. B. Drissi,
  • O. El Fatni,
  • R. Ahl Laamara,
  • I. Serifi,
  • Y. Ezaier,
  • Y. Lghazi,
  • A. Hader

摘要

First-principles calculations based on density functional theory (DFT) were performed using the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA) to investigate the electronic, magnetic, and thermal stability of Ti1−xTcxO2, TiO2−xVx, and Ti1−xTcxO2−yVy diluted magnetic semiconductor systems for various dopant concentrations. The KKR-CPA approach is particularly suitable for describing substitutional disorder in doped materials, allowing for an accurate treatment of random doping without the need for large supercell models. The results reveal that both Tc- and V-doped rutile TiO2 exhibit half-metallic behavior with spin polarization at the Fermi level. Furthermore, the disordered local moment (DLM) state is found to be energetically more stable than the ferromagnetic (FM) state in Tc-doped TiO2, whereas V-doped TiO2 stabilizes in a ferromagnetic configuration. Co-doping with V introduces hole carriers that promote the stabilization of ferromagnetism in Tc-doped systems. The calculated Curie temperatures (TC) exceed room temperature (RT), indicating that these materials are promising candidates for spintronic applications.