Pr^(3+)基态在不同晶场影响下分裂的理论计算

Theoretical calculation of Pr^(3+) ground state for different crystalline electric field

基于晶场理论,采用点电荷模型,通过模拟3种不同晶系含Pr化合物PrPtAl,Pr2Pt2In2和Pr2Ge2In的磁化率倒数—温度关系曲线,得到各自的晶场分裂能和相应的波函数,并从理论上分析了不同对称性的晶场对Pr3+离子基态的影响.模拟计算表明,非Kram-ers离子Pr3+本来简并的九重基态受晶场影响分裂得到了单基态,模拟计算得到的PrPtAl第一激发能、第二激发能以及总分裂能与中子散射实验结果吻合较好.

Based on Crystalline electric field and point -charge model, temperature and inverse magnetic susceptibility of the different symmetry compounds PrPtAl, Pr2Pt2In2 and Pr2Ge2 In. Through the calculation, the CEF splitting levels and the corresponding wave functions of them are obtained, and the CEF influence on the rare earth ion Pr^3＋ ground states are analyzed. The results indicate that the nine -fold ground state of nom -Kramers ion Pr^3＋ becomes a singlet ground state. The first excited energy, the second excited energy and the total splitting energy of PrPtAl have been proved well fitting through neutron scattering experiment.