A Theoretical Study on the Structural and Energy Spectral Properties of Ce3+ Ions Doped in Various Fluoride Compounds
A Theoretical Study on the Structural and Energy Spectral Properties of Ce3+ Ions Doped in Various Fluoride Compounds
复制标题
不同氟化物中Ce3离子的结构和能谱性质的理论研究
DOI：
10.1021/jp306357d
复制
发表时间：
2012-09-27
影响因子：
3.7
通讯作者：
Yin, Min
中科院分区：
文献类型：
--
作者：
Wen, Jun;Ning, Lixin;Yin, Min
采用几何优化和基于波函数的完全激活空间自洽场嵌入团簇方法，对一系列Ce 3+掺杂氟化物（CaF 2，YF 3，LaF 3，KMgF 3，LiYF 4，K2 YF 5，KY 3F 10）进行了计算，研究了Ce 3+掺杂的局域配位结构、晶场参数和5d 1能级结构.从计算的能量和波函数中提取了Ce ~（3+）的晶场参数。计算的晶体场参数和5d 1能级结构与实验结果吻合良好。我们的计算表明，4f → 5d吸收的开始，这是重要的磷光体和发光体，可以很好地预测。此外，还得到了Ce ~（3+）掺杂引起的局域结构畸变、Ce ~（3+）在基质中4f_1和5d_1态的波函数和晶场参数。这些很少可以通过拟合经验晶体场哈密顿实验数据，但需要B.
Geometry optimization and wave function-based complete-active-space self-consistent field-embedded cluster calculations have been performed for a series of Ce3+-doped fluoride compounds (CaF2, YF3, LaF3, KMgF3, LiYF4, K2YF5, and KY3F10) to investigate local coordination structures, crystal field parameters, and 5d1 energy-level structures of doping Ce3+ ions. The crystal-field parameters of Ce3+ are extracted from the calculated energies and wave functions. The calculated crystal-field parameters and 5d1 energy-level structures show excellent consistency with the experimental results. Our calculations show that the onset of 4f → 5d absorption, which is important in phosphors and scintillators, can be well-predicted. Apart from that, the distortion of local structure due to doping, the wave functions, and the crystal-field parameters of 4f1 and 5d1 states of Ce3+ in the hosts can be obtained. Those can seldom be obtained by fitting empirical crystal-field Hamiltonian to experimental data but are required b...