YAlO3: Pr3 is a good candidate for various luminescent applications. The crystal field parameters and energy levels of Pr + doped YA103 are studied via a least-square optimization of the calculated to the measured energies of the 4f levels using the f-shell computer program. The optimization procedure requires the initial values of all the parameters appeared in the 4f2 effective Hamiltonian. The initial values of the free ion parameters are taken from those of Pr3+ in LaF3, and those of the crystal field parameters are taken from those of Nd3+ in YAlO3. All the 4f2 energy levels of Pr3+ are then calculated using the parameters obtained via the optimization procedure. Comparing the crystal field parameters of Pr3 + to those of Nd + and Er + in YA103, it is found that the majority of the modules of the crystal field parameters decreases with increasing nuclear charge of the rare-earth ions.%YAlO3∶pr3+是一种受到广泛关注的发光体系,本文根据文献中给出的YAlO3∶pr3+晶体中Pr3+的晶体场能级,从Nd3+离子的晶体场参数和Pr3+的准自由离子参数出发,采用f-shell计算软件包对pr3+的能级参数进行了研究,并对获得的参数进行了讨论.用拟合获得的参数计算了pr3+的4f2电子构型的所有能级.
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