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<p>We present a density functional theory (DFT) investigation of the emergent Ba<sub>2</sub>ScMO<sub>6</sub> (<i>M</i> = Ru, Os) double perovskites, revealing unexplored structural, electronic, magnetic, and mechanical properties. Using DFT with Hubbard corrections and Quantum Theory of Atoms in Molecules (QTAIM) analysis, we find that the bulk modulus increases from 167 GPa (Ru) to 175 GPa (Os) due to strengthened M–O bonds facilitated by delocalized 4d-5d electrons. Pronounced spin–orbit coupling (SOC) effects appear in Ba<sub>2</sub>ScOsO<sub>6</sub> compound and partial orbital alignment, highlighting relativistic influences. While PBEsol predicts metallic behavior, Hubbard-corrected calculations open indirect band gaps. Both compounds adopt an antiferromagnetic ground state with antiparallel M-site moments. QTAIM reveals high electronic localization (&gt; 0.8), significant charge transfer to oxygen, and ionic character exceeding 58%. Elevated Debye temperatures (&gt; 500 K) and sound velocities (&gt; 3500 m/s) further confirm mechanical robustness. This DFT-based study unveils the interplay of relativistic, electronic, and mechanical phenomena in 4d-5d double perovskites, suggesting potential spintronic applications.</p> Graphical Abstract <p></p>

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Structural, magnetic, electronic, and thermodynamic properties of Ba2ScMO6 (M = Ru, Os) double perovskites

  • 期刊论文

  • 发表日期：

    2026年4月11日

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  • M. E. A. Boulekbache,
  • O. Miloud Abid,
  • A. Lachebi,
  • M. Benchehima,
  • H. Abid,
  • Mohamed Bououdina,
  • Sajjad Ali

摘要

We present a density functional theory (DFT) investigation of the emergent Ba2ScMO6 (M = Ru, Os) double perovskites, revealing unexplored structural, electronic, magnetic, and mechanical properties. Using DFT with Hubbard corrections and Quantum Theory of Atoms in Molecules (QTAIM) analysis, we find that the bulk modulus increases from 167 GPa (Ru) to 175 GPa (Os) due to strengthened M–O bonds facilitated by delocalized 4d-5d electrons. Pronounced spin–orbit coupling (SOC) effects appear in Ba2ScOsO6 compound and partial orbital alignment, highlighting relativistic influences. While PBEsol predicts metallic behavior, Hubbard-corrected calculations open indirect band gaps. Both compounds adopt an antiferromagnetic ground state with antiparallel M-site moments. QTAIM reveals high electronic localization (> 0.8), significant charge transfer to oxygen, and ionic character exceeding 58%. Elevated Debye temperatures (> 500 K) and sound velocities (> 3500 m/s) further confirm mechanical robustness. This DFT-based study unveils the interplay of relativistic, electronic, and mechanical phenomena in 4d-5d double perovskites, suggesting potential spintronic applications.

Graphical Abstract