First Principles Study on the 4f-5d Transition of Ce^3＋ in LuAlO3  

第一性原理研究LuAlO3中掺杂Ce^3＋的4f-5d跃迁性质

作　　者：方振兴[1] 宁利新[1] 崔执凤[1] 

机构地区：[1]安徽师范大学物理系,芜湖241000

出　　处：《Chinese Journal of Chemical Physics》2011年第2期134-140,I0003,共8页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.10804001 and No.11074003）, the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry, and the program for innovative research team in Anhui Normal University of China.

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.

关 键 词：First principles 4f-5d transition Ce^3＋ LuAlO3 crystal 

分 类 号：O[理学]