Open AccessAb-initio calculations of the crystal-field parameters and energy level structure for Yb3+ doped in tantalate
Author(s) -
Jiayu Gao,
Qingli Zhang,
Sun Dun-Lu,
Wenpeng Liu,
Yang Hua-Jun,
Xiaofei Wang,
Shuang Yin
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.013102
Subject(s) - ab initio , materials science , crystal (programming language) , doping , atomic physics , ab initio quantum chemistry methods , laser , molecular physics , physics , optics , optoelectronics , molecule , quantum mechanics , computer science , programming language
In this paper, the DV-X method of ab-initio calculations and the effective Hamiltonian model are introduced to calculate the crystal-field and spin-orbit parameters of rare earth ions doped in various crystals, especially for the crystal with low-symmetry. For the low-symmetry crystal, the number of parameters is more than that of energy levels, thus experimental energy levels fitting cannot determine all parameters, while ab-initio calculations can determine all crystal-field and spin-orbit parameters accurately. Firstly, the crystal-field and spin-orbit parameters of Yb3+ doped in GdTaO4 crystal are calculated by this model, and then the energy level structure of Yb3+:GdTaO4 is given and the continuous emission band of Yb3+:GdTaO4 emission spectrum is analyzed, which is conducive to the laser tunable and laser mode-locking output, so Yb3+:GdTaO4 is a potential laser medium for high efficiency laser operation and new ultrashort pulse output. Also, the crystal-field and spin-orbit parameters of Yb3+ doped in YTaO4 and ScTaO4 are calculated by this model, and the energy level structures of Yb3+:YTaO4 and Yb3+ :ScTaO4 are given, which leads to a conclusion similar to that drawn from the Yb3+:GdTaO4 crystal.