Journal of Solid State Chemistry ( IF 3.3 ) Pub Date : 2018-03-09 , DOI: 10.1016/j.jssc.2018.03.011 Shoujun Ding , Haotian Zhang , Qingli Zhang , Yuanzhi Chen , Renqin Dou , Fang Peng , Wenpeng Liu , Dunlu Sun
In this work, GdNbO4 polycrystalline with monoclinic phase was prepared by traditional high-temperature solid-state reaction. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties (including absorbance, emission and luminescence lifetime) were investigated with experiment method and the CIE chromaticity coordinate was presented. Furthermore, a systematic theoretical calculation (including band gap, density of states and optical properties) based on the density function theory methods was performed on GdNbO4. Lastly, a comparison between experiment and calculated results was conducted. The calculated and experiment results obtained in this work can provide an essential understanding of GdNbO4 material.
中文翻译:
M型GdNbO 4荧光粉的结构,电子,光学和发光特性的实验和第一性原理研究
本文通过传统的高温固相反应制备了具有单斜晶相的GdNbO 4多晶。通过X射线衍射确定其结构,并通过Rietveld精制方法获得其晶胞参数。用实验方法研究了其发光特性(包括吸光度,发射和发光寿命),并给出了CIE色度坐标。此外,基于密度函数理论方法对GdNbO 4进行了系统的理论计算(包括带隙,态密度和光学性质)。最后,对实验结果和计算结果进行了比较。在这项工作中获得的计算结果和实验结果可以提供对GdNbO 4材料的基本了解。