We study the correlation between the structural orientation and the chromatic characteristics in rubies by combining X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), and density functional theory (DFT) calculations. The chemical compositions were investigated by X-ray fluorescence (XRF). XRD result shows the preferred orientation of Al₂O₃ crystals as the (113), (110), and (223) plans. The local site and structural orientation of Cr impurities were investigated by the XAS technique, which prefers [141] and [411] polarizations. The optical absorption energy was estimated according to UV–visible spectroscopy. The results show the impurity state that relates to the optical absorption and emission energies. More importantly, the results show that the information on the locally determined structures and their effect on energy levels in rubies were obtained and discussed.

我们通过结合 X 射线衍射 (XRD)、X 射线吸收光谱 (XAS) 和密度泛函理论 (DFT) 计算来研究红宝石的结构取向与色度特征之间的相关性。通过 X 射线荧光 (XRF) 研究化学成分。XRD结果显示Al ₂ O _{3的择优取向}晶体作为（113），（110）和（223）计划。通过 XAS 技术研究了 Cr 杂质的局部位置和结构取向，该技术更喜欢 [141] 和 [411] 极化。根据紫外-可见光谱估计光吸收能量。结果显示了与光吸收和发射能量有关的杂质状态。更重要的是，结果表明，获得并讨论了有关红宝石局部确定结构及其对能级影响的信息。