Structure, electronic and optical properties of LaNbO4: An experimental and first-principles study
Abstract
In this work, LaNbO4 polycrystalline with monoclinic structure was prepared by traditional high-temperature solid-state reaction method. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties including excitation, emission spectrum as well luminescence lifetime were characterized in experiment. Besides, a systematic theoretical calculation based on the density function theory methods was performed on LaNbO4. The calculated band gap is in good agreement with that obtained in experiment. A comparison of the calculated and experimental refractive index and reflectivity between LaNbO4, YNbO4 and GdNbO4 was made. All the obtained results provide an essential understanding of LaNbO4.
- Publication:
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Solid State Communications
- Pub Date:
- September 2018
- DOI:
- 10.1016/j.ssc.2018.04.006
- Bibcode:
- 2018SSCom.277....7D
- Keywords:
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- A. LaNbO<SUB>4</SUB>;
- B. solid-state reaction;
- D. Luminescence properties;
- E. Density function theory