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

Ritu Nain; Vikash Mishra; Vinayak Mishra; Pankaj R. Sagdeo

doi:10.1007/s10854-025-14543-2

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

Ritu Nain
, Vikash Mishra
, Vinayak Mishra^*
, Pankaj R. Sagdeo^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The contribution of Ti-3d and Gd-5d states near Fermi level (E_f) in complex rare-earth oxides, such as Gd₂TiO_5, has been investigated. For this purpose, pure and Eu-/Fe-substituted samples having compositions of Gd_2-xEu_xTiO₅ and Gd₂Ti_1-xFe_xO₅ 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.

Original language	English
Article number	466
Journal	Journal of Materials Science: Materials in Electronics
Volume	36
Issue number	8
DOIs	https://doi.org/10.1007/s10854-025-14543-2
Publication status	Published - 03-2025

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Electrical and Electronic Engineering

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10.1007/s10854-025-14543-2

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title = "Experimental and first-principles investigation on the optical properties of Eu and Fe-substituted Gd2TiO5",

abstract = "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 (\textasciitilde{} 1 eV) for the Fe-substituted samples as compared to that of Eu-substituted (\textasciitilde{} 0.14 eV) samples. These observations were further supported by first-principles calculations using the GGA + U methodology implemented in VASP.",

author = "Ritu Nain and Vikash Mishra and Vinayak Mishra and Sagdeo, \{Pankaj R.\}",

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T1 - Experimental and first-principles investigation on the optical properties of Eu and Fe-substituted Gd2TiO5

AU - Nain, Ritu

AU - Mishra, Vikash

AU - Mishra, Vinayak

AU - Sagdeo, Pankaj R.

N1 - Publisher Copyright: © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2025.

PY - 2025/3

Y1 - 2025/3

N2 - 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.

AB - 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.

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

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