Spectroscopic Distinctions between Two Types of Ce3+ Ions in X2-Y2SiO5: A Theoretical Investigation

详细信息    查看全文

• 作者：Jun Wen ; Chang-Kui Duan ; Lixin Ning ; Yucheng Huang ; Shengbao Zhan ; Jie Zhang ; Min Yin
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：July 10, 2014
• 年：2014
• 卷：118
• 期：27
• 页码：4988-4994
• 全文大小：290K
• ISSN：1520-5215

文摘

The Ce³⁺ ions occupying the two crystallographically distinct Y³⁺ sites both with C₁ point group symmetry in the X2-Y₂SiO₅ (X2-YSO) crystal are discriminated by their spectroscopic properties calculated with ab initio approaches and phenomenological model analyses. Density functional theory (DFT) calculations with the supercell approach are performed to obtain the local structures of Ce³⁺, based on which the wave function-based embedded cluster calculations at the CASSCF/CASPT2 level are carried out to derive the 4f 鈫?5d transition energies. From the ab initio calculated energy levels and wave functions, the crystal-field parameters (CFPs) and the anisotropic g-factor tensors of Ce³⁺ are extracted. The theoretical results agree well with available experimental data. The structural and spectroscopic properties for the two types of Ce³⁺ ions in X2-YSO are thus distinguished in terms of the calculated local atomic structures, 4f 鈫?5d transition energies, and spectral parameters.