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<p>In this comprehensive first-principles study, the structural, phonon, electronic, optical, and elastic properties of Ba<sub>2</sub>XSbO<sub>6</sub> (X = Dy, La) double perovskite oxides were systematically investigated using density functional theory (DFT). Both compounds exhibit structural stability in magnetic and non-magnetic phases, as confirmed by the Birch–Murnaghan equation of state. The electronic band structure reveals that Ba<sub>2</sub>DySbO<sub>6</sub> is a spin-polarized half-metal, indicating strong potential for spintronic and magnetic semiconductor applications, while Ba<sub>2</sub>LaSbO<sub>6</sub> is a wide-bandgap direct semiconductor, making it suitable for optoelectronic use. The density of states highlights Dy-<i>f</i> orbital dominance near the Fermi level in Ba<sub>2</sub>DySbO<sub>6</sub>, with Ba and Sb contributing to bonding interactions in both materials. Optical analyses show Ba<sub>2</sub>LaSbO<sub>6</sub> possesses excellent dielectric properties (ε<sub>1</sub> ≈ 6&#xa0;eV), high absorption (160 × 10<sup>4</sup>&#xa0;cm<sup>−1</sup> at 9&#xa0;eV), and notable optical conductivity (6000 Ω<sup>−1</sup>&#xa0;cm<sup>−1</sup> at 6&#xa0;eV), making it promising for UV-protective and optoelectronic applications. Mechanically, Ba<sub>2</sub>LaSbO<sub>6</sub> demonstrates higher stiffness (Y = 172.91 GPa, G = 68.35 GPa), while Ba<sub>2</sub>DySbO<sub>6</sub> shows enhanced ductility (B/G = 2.96), suggesting potential for flexible devices. Additionally, Ba<sub>2</sub>LaSbO<sub>6</sub> shows a higher refractive index (~ 3.5) and reflectivity (~ 30% at 5&#xa0;eV), supporting its suitability for optical coating technologies.</p>

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Structural, electronic, optical, and elastic properties of Ba2XSbO6 (X = Dy, La) double perovskites: a first-principles study for spintronic and optoelectronic applications

  • 期刊论文

  • 发表日期：

    2025年8月15日

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  • Hind Albalawi,
  • Amir Ullah,
  • Wafa Mohammed Almalki,
  • Soufyane Belhachi,
  • Nasir Rahman,
  • Mudasser Husain,
  • Amani H. Alfaifi,
  • Khamael M. Abualnaja,
  • Eman Almutib,
  • Vineet Tirth,
  • Ahmed Azzouz-Rached,
  • Abid Ali Khan

摘要

In this comprehensive first-principles study, the structural, phonon, electronic, optical, and elastic properties of Ba2XSbO6 (X = Dy, La) double perovskite oxides were systematically investigated using density functional theory (DFT). Both compounds exhibit structural stability in magnetic and non-magnetic phases, as confirmed by the Birch–Murnaghan equation of state. The electronic band structure reveals that Ba2DySbO6 is a spin-polarized half-metal, indicating strong potential for spintronic and magnetic semiconductor applications, while Ba2LaSbO6 is a wide-bandgap direct semiconductor, making it suitable for optoelectronic use. The density of states highlights Dy-f orbital dominance near the Fermi level in Ba2DySbO6, with Ba and Sb contributing to bonding interactions in both materials. Optical analyses show Ba2LaSbO6 possesses excellent dielectric properties (ε1 ≈ 6 eV), high absorption (160 × 104 cm−1 at 9 eV), and notable optical conductivity (6000 Ω−1 cm−1 at 6 eV), making it promising for UV-protective and optoelectronic applications. Mechanically, Ba2LaSbO6 demonstrates higher stiffness (Y = 172.91 GPa, G = 68.35 GPa), while Ba2DySbO6 shows enhanced ductility (B/G = 2.96), suggesting potential for flexible devices. Additionally, Ba2LaSbO6 shows a higher refractive index (~ 3.5) and reflectivity (~ 30% at 5 eV), supporting its suitability for optical coating technologies.