3 years ago

Structure, electronic and optical properties of LaNbO4: An experimental and first-principles study

Shoujun Ding, Qingli Zhang, Yuanzhi Chen, Guihua Sun, Renqin Dou, Wenpeng Liu, Dunlu Sun, Haotian Zhang
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.
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