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<p>Barium ruthenate perovskites BaRu<sub>1−<i>x</i></sub>Co<sub><i>x</i></sub>O<sub>3</sub> (<i>x</i> = 0, 0.25, 0.50, 0.75, and 1) are studied in the hexagonal phase in various space groups utilizing density functional theory along with Hubbard <i>U</i>. Structural phase transition is observed in sequence P6<sub>3</sub>/mmc → P3m1 → P6<sub>3</sub>mc with the substitutions of Co concentrations at the Ru-site. Jahn–Teller distortion in these perovskites exists in the octahedra Ru/CoO<sub>6</sub>. All these perovskites are ferromagnetic (FM), as verified by their magnetic phase optimizations and magnetic susceptibility curves. Electronic band structures in FM phase and electrical resistivities of these ruthenates show metallic nature for <i>x</i> = 0, 0.25, 0.75, 1 and semiconducting nature for <i>x</i> = 0.50. Optical and thermodynamic properties show promising optical applications of the BaRu<sub>0.50</sub>Co<sub>0.50</sub>O<sub>3</sub> perovskite in the infrared region of the electromagnetic spectrum and as a potential candidate for energy transport, solar cells, and geophysical applications.</p> Graphical Abstract <p></p>

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Variations in the Physical Properties of Perovskite Barium Ruthenate via Cobalt Substitution at Ru-Site: BaRu1−xCoxO3 (x = 0, 0.25, 0.50, 0.75, and 1)

  • 期刊论文

  • 发表日期：

    2026年3月12日

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  • Rahman Zada,
  • Zahid Ali,
  • Hamad Ali,
  • Shahid Mehmood,
  • Mazhar Ali

摘要

Barium ruthenate perovskites BaRu1−xCoxO3 (x = 0, 0.25, 0.50, 0.75, and 1) are studied in the hexagonal phase in various space groups utilizing density functional theory along with Hubbard U. Structural phase transition is observed in sequence P63/mmc → P3m1 → P63mc with the substitutions of Co concentrations at the Ru-site. Jahn–Teller distortion in these perovskites exists in the octahedra Ru/CoO6. All these perovskites are ferromagnetic (FM), as verified by their magnetic phase optimizations and magnetic susceptibility curves. Electronic band structures in FM phase and electrical resistivities of these ruthenates show metallic nature for x = 0, 0.25, 0.75, 1 and semiconducting nature for x = 0.50. Optical and thermodynamic properties show promising optical applications of the BaRu0.50Co0.50O3 perovskite in the infrared region of the electromagnetic spectrum and as a potential candidate for energy transport, solar cells, and geophysical applications.

Graphical Abstract