Ritu Nain, Vikash Mishra, Vinayak Mishra, Pankaj R. Sagdeo
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Experimental and first-principles investigation on the optical properties of Eu and Fe-substituted Gd2TiO5
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.
期刊介绍：
The Journal of Materials Science: Materials in Electronics is an established refereed companion to the Journal of Materials Science. It publishes papers on materials and their applications in modern electronics, covering the ground between fundamental science, such as semiconductor physics, and work concerned specifically with applications. It explores the growth and preparation of new materials, as well as their processing, fabrication, bonding and encapsulation, together with the reliability, failure analysis, quality assurance and characterization related to the whole range of applications in electronics. The Journal presents papers in newly developing fields such as low dimensional structures and devices, optoelectronics including III-V compounds, glasses and linear/non-linear crystal materials and lasers, high Tc superconductors, conducting polymers, thick film materials and new contact technologies, as well as the established electronics device and circuit materials.
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