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<p>A first-principles study has been performed on Sr<sub>2</sub>CoNbO<sub>6</sub> double perovskite to investigate the effects of hydrostatic pressure on its different physical properties. Calculations were carried out at 0&#xa0;K for an ideal and defect free crystal. Sr<sub>2</sub>CoNbO<sub>6</sub> is found to crystallizes in a tetragonal symmetry with lattice parameters <i>a</i> = 5.545 and <i>c</i> = 7.875 Å at zero pressure. The calculated enthalpy, elastic constants and phonon frequencies confirmed that Sr<sub>2</sub>CoNbO<sub>6</sub> is energetically, mechanically and dynamically stable. At zero pressure, calculated band gap using GGA + U is 1.440&#xa0;eV, which is higher compared to GGA value 0.731&#xa0;eV. The compound Sr<sub>2</sub>CoNbO<sub>6</sub> exabits strong IR absorption (~ 10<sup>5</sup> cm<sup>−1</sup>) and low reflectivity in the visible region. The elastic study confirms that Sr<sub>2</sub>CoNbO<sub>6</sub> is ductile, machinable, hard, and anisotropic in nature under pressure. The acoustic velocities, Debye temperature, specific heat, minimum thermal conductivity are systematically enhanced under pressure. The calculations of thermal expansion coefficient and Grüneisen parameter affirmed the reduced thermal expansion and enhanced phonon anharmonicity under pressure. These collective behaviors of Sr<sub>2</sub>CoNbO<sub>6</sub>, making it suitable for solar absorber and thermal barrier coatings.</p>

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Pressure-tailored structural, electronic, optical, elastic, acoustic, and thermo-physical properties of Sr2CoNbO6: a first principles approach

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • Fatimatuzzohora Shuchi,
  • M. Riju Khandaker,
  • M. Suzauddulah,
  • M. N. H. Liton,
  • M. S. I. Sarker,
  • M. K. R. Khan

摘要

A first-principles study has been performed on Sr2CoNbO6 double perovskite to investigate the effects of hydrostatic pressure on its different physical properties. Calculations were carried out at 0 K for an ideal and defect free crystal. Sr2CoNbO6 is found to crystallizes in a tetragonal symmetry with lattice parameters a = 5.545 and c = 7.875 Å at zero pressure. The calculated enthalpy, elastic constants and phonon frequencies confirmed that Sr2CoNbO6 is energetically, mechanically and dynamically stable. At zero pressure, calculated band gap using GGA + U is 1.440 eV, which is higher compared to GGA value 0.731 eV. The compound Sr2CoNbO6 exabits strong IR absorption (~ 105 cm−1) and low reflectivity in the visible region. The elastic study confirms that Sr2CoNbO6 is ductile, machinable, hard, and anisotropic in nature under pressure. The acoustic velocities, Debye temperature, specific heat, minimum thermal conductivity are systematically enhanced under pressure. The calculations of thermal expansion coefficient and Grüneisen parameter affirmed the reduced thermal expansion and enhanced phonon anharmonicity under pressure. These collective behaviors of Sr2CoNbO6, making it suitable for solar absorber and thermal barrier coatings.