Electronic and optical properties of layered RE{sub 2}Ti{sub 2}O{sub 7} (RE = Ce and Pr) from first principles
- Universite Lille Nord de France, F-59000 Lille (France)
- Laboratoire de Physique Quantique et de Modlisation Mathmatique, Universite de Mascara, Mascara, 29000 (Algeria)
- Condensed Matter and Sustainable Development Laboratory, Djillali Liabes University of Sidi Bel-Abbes, Sidi Bel-Abbes 22000 (Algeria)
We have studied the structural and electronic properties of Ce{sub 2}Ti{sub 2}O{sub 7} (CeTO) and Pr{sub 2}Ti{sub 2}O{sub 7} (PrTO) by first-principles density functional theory calculations. The computed structural parameters are in fairly good agreement with the available experimental findings. Band structure calculations using the GGA+U approach predict an insulating ground state for the herein studied compounds. The insulating band gaps of 2.00 eV and 2.83 eV are found for CeTO and PrTO, respectively. The analysis of the density of states reveals that the strongly localized RE 4f levels act as charge-trapping sites, predicting a lower photocatalytic activity for CeTO. We have also calculated the optical properties for both CeTO and PrTO. Based on these properties, it is predicted that these titanates are insensitive to ultra-violet radiation, while they are more sensitive to frequencies of the radiation in visible and early UV regions.
- OSTI ID:
- 22102374
- Journal Information:
- Journal of Applied Physics, Vol. 113, Issue 17; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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