title: Spectroscopic distinctions between two types of Ce(3+) ions in X2-Y2SiO5: a theoretical investigation.
abstract: The Ce(3+) ions occupying the two crystallographically distinct Y(3+) 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 Ce(3+), based on which the wave function-based embedded cluster calculations at the CASSCF/CASPT2 level are carried out to derive the 4f → 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 Ce(3+) are extracted. The theoretical results agree well with available experimental data. The structural and spectroscopic properties for the two types of Ce(3+) ions in X2-YSO are thus distinguished in terms of the calculated local atomic structures, 4f → 5d transition energies, and spectral parameters.
authors: School of Physics and Electronic Engineering, Anqing Normal University , Anqing 246011, People's Republic of China.
authors: Jun
authors: J
authors: Wen
authors: Chang-Kui
authors: CK
authors: Duan
authors: Lixin
authors: L
authors: Ning
authors: Yucheng
authors: Y
authors: Huang
authors: Shengbao
authors: S
authors: Zhan
authors: Jie
authors: J
authors: Zhang
authors: Min
authors: M
authors: Yin