中文摘要：

通过对基态4f电子采用杂化密度泛函理论方法、对5d激发态采用限制性布居方法，研究了LuAlO3：Ce^3＋体系4f-5d跃迁的相关性质．结果表明，伴随着4f到5d的跃迁，Ce^3＋与8个最近邻配位O原子的平均键长缩短了0．05A，而且Stokes位移计算值与实验值相当吻合．在优化计算得到的LuAlO3：Ce^3＋体系4f基态局域构型基础上，采用角重叠模型计算了5d能级的晶场分裂，与实验结果吻合较好．

英文摘要：

We have investigated properties of the compound LuAlO3：Ce^3＋ associated with the Ce^3＋ 4f-5d transition by using the periodic density functional theory. A hybrid functional has been used for the 4f states and a constrained approach has been employed for the excited 5d state. It is found that the average distance between Ce^3＋ and the eight nearest-neighbor O atoms decrease by 0.05 A on going from 4f to 5d state. The calculated Stokes shift is in good agreement with experiment. Based on the optimized structure around Ce^3＋, the energy level scheme of the 5d states has been evaluated using the angular overlap model, in reasonable agreement with experiment.