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<p>The B-site ordered double perovskite ruthenate <i>Sr</i><sub><i>2</i></sub><i>DyRuO</i><sub><i>6</i></sub> (SDRO) has been studied through neutron diffraction (ND) and temperature-dependent magnetization measurements to explore its structural and magnetic properties. To gain deeper insights into the experimental observations, first-principles calculations based on density functional theory (DFT) were simultaneously performed to investigate the magnetic structure. Various spin configurations, such as ferromagnetic (FM), antiferromagnetic A-type (AFM A-type), and antiferromagnetic C-type (AFM C-type), were evaluated through generalized gradient approximation (GGA) and GGA with the Hubbard correction (U), where the Hubbard parameter was varied between 2 and 10&#xa0;eV. The neutron diffraction data were further utilized to refine the crystal and magnetic structures, confirming a monoclinic symmetry with space group <i>P2</i><sub><i>1</i></sub><i>/n</i> and lattice parameters: <i>a</i> = 5.7400&#xa0;Å, <i>b</i> = 5.7375&#xa0;Å, and <i>c</i> = 8.1118&#xa0;Å. Temperature-dependent neutron diffraction results reveal that the low-temperature magnetic structure of SDRO comprises two interpenetrating magnetic sublattices formed by Dy<sup>3+</sup> and Ru<sup>5+</sup> ions. These sublattices exhibit a type-A antiferromagnetic (AFM A-type) arrangement below approximately 38&#xa0;K, described by the magnetic propagation vector k = (0,0,0). Furthermore, magnetization measurements conducted as a function of temperature reveal clear signs of long-range magnetic ordering in the SDRO compound, with notable antiferromagnetic transitions occurring around 38&#xa0;K and 25&#xa0;K in the polycrystalline sample. Additionally, a weak ferromagnetic component has been observed in low-temperature isothermal magnetization curves (M vs. H), which may be attributed to canted antiferromagnetic behavior at 5&#xa0;K. This behavior is likely driven by Dzyaloshinskii–Moriya (DM) interactions arising from structural distortions in the monoclinic lattice. The combination of ND and magnetization measurements provides strong evidence of ordered Dy<sup>3+</sup> and Ru<sup>5+</sup> magnetic moments, highlighting the intriguing magnetic behavior of SDRO.</p>

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Unveiling magnetic behavior of double perovskite Sr2DyRuO6 via neutron diffraction and first-principles calculations

  • 期刊论文

  • 发表日期：

    2025年11月5日

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  • Rabia Pandit,
  • Jarnail Singh

摘要

The B-site ordered double perovskite ruthenate Sr2DyRuO6 (SDRO) has been studied through neutron diffraction (ND) and temperature-dependent magnetization measurements to explore its structural and magnetic properties. To gain deeper insights into the experimental observations, first-principles calculations based on density functional theory (DFT) were simultaneously performed to investigate the magnetic structure. Various spin configurations, such as ferromagnetic (FM), antiferromagnetic A-type (AFM A-type), and antiferromagnetic C-type (AFM C-type), were evaluated through generalized gradient approximation (GGA) and GGA with the Hubbard correction (U), where the Hubbard parameter was varied between 2 and 10 eV. The neutron diffraction data were further utilized to refine the crystal and magnetic structures, confirming a monoclinic symmetry with space group P21/n and lattice parameters: a = 5.7400 Å, b = 5.7375 Å, and c = 8.1118 Å. Temperature-dependent neutron diffraction results reveal that the low-temperature magnetic structure of SDRO comprises two interpenetrating magnetic sublattices formed by Dy3+ and Ru5+ ions. These sublattices exhibit a type-A antiferromagnetic (AFM A-type) arrangement below approximately 38 K, described by the magnetic propagation vector k = (0,0,0). Furthermore, magnetization measurements conducted as a function of temperature reveal clear signs of long-range magnetic ordering in the SDRO compound, with notable antiferromagnetic transitions occurring around 38 K and 25 K in the polycrystalline sample. Additionally, a weak ferromagnetic component has been observed in low-temperature isothermal magnetization curves (M vs. H), which may be attributed to canted antiferromagnetic behavior at 5 K. This behavior is likely driven by Dzyaloshinskii–Moriya (DM) interactions arising from structural distortions in the monoclinic lattice. The combination of ND and magnetization measurements provides strong evidence of ordered Dy3+ and Ru5+ magnetic moments, highlighting the intriguing magnetic behavior of SDRO.