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<p>The contribution of Ti-3<i>d</i> and Gd-5<i>d</i> states near Fermi level (E<sub><i>f</i></sub>) in complex rare-earth oxides, such as Gd<sub>2</sub>TiO<sub>5,</sub> has been investigated. For this purpose, pure and Eu-/Fe-substituted samples having compositions of Gd<sub>2-<i>x</i></sub>Eu<sub><i>x</i></sub>TiO<sub>5</sub> and Gd<sub>2</sub>Ti<sub>1-<i>x</i></sub>Fe<sub><i>x</i></sub>O<sub>5</sub> have been prepared using the solid-state synthesis route. The X-ray diffraction followed by Rietveld refinement studies was carried out to investigate the phase purity of the samples mentioned above. The optical bandgap of these samples has been examined using optical absorption spectroscopy and it has been observed that the optical bandgap shows substantial variation (~ 1&#xa0;eV) for the Fe-substituted samples as compared to that of Eu-substituted (~ 0.14&#xa0;eV) samples. These observations were further supported by first-principles calculations using the GGA + U methodology implemented in VASP.</p>

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Experimental and first-principles investigation on the optical properties of Eu and Fe-substituted Gd2TiO5

  • 期刊论文

  • 发表日期：

    2025年3月14日

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  • Ritu Nain,
  • Vikash Mishra,
  • Vinayak Mishra,
  • Pankaj R. Sagdeo

摘要

The contribution of Ti-3d and Gd-5d states near Fermi level (Ef) in complex rare-earth oxides, such as Gd2TiO5, has been investigated. For this purpose, pure and Eu-/Fe-substituted samples having compositions of Gd2-xEuxTiO5 and Gd2Ti1-xFexO5 have been prepared using the solid-state synthesis route. The X-ray diffraction followed by Rietveld refinement studies was carried out to investigate the phase purity of the samples mentioned above. The optical bandgap of these samples has been examined using optical absorption spectroscopy and it has been observed that the optical bandgap shows substantial variation (~ 1 eV) for the Fe-substituted samples as compared to that of Eu-substituted (~ 0.14 eV) samples. These observations were further supported by first-principles calculations using the GGA + U methodology implemented in VASP.