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First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3
Zhen-xing Fang,Li-xin Ning*,Zhi-feng Cui
Author NameAffiliationE-mail
Zhen-xing Fang Department of Physics, Anhui Normal University, Wuhu 241000, China  
Li-xin Ning* Department of Physics, Anhui Normal University, Wuhu 241000, China ninglx@mail.ahnu.edu.cn 
Zhi-feng Cui Department of Physics, Anhui Normal University, Wuhu 241000, China  
Abstract:
We have investigated properties of the compound LuAlO3:Ce3+ associated with the Ce3+ 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 Ce3+ and the eight nearest-neighbor O atoms decrease by 0.05 ?on going from 4f to 5d state. The calculated Stokes shift is in good agreement with experiment. Based on the optimized structure around Ce3+, the energy level scheme of the 5d states has been evaluated using the angular overlap model, in reasonable agreement with experiment.
Key words:  First principles, 4f-5d transition, Ce3+, LuAlO3 crystal
FundProject:
第一性原理研究LuAlO3中掺杂Ce3+的4f-5d跃迁性质
方振兴,宁利新*,崔执凤
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:Ce3+体系4f-5d跃迁的相关性质.结果表明,伴随着4f到5d的跃迁,Ce3+与8个最近邻配位O原子的平均键长缩短了0.05 ?,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:Ce3+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.
关键词:  第一性原理,4f-5d跃迁,Ce3+,LuAlO3晶体
DOI:10.1088/1674-0068/24/02/134-140
分类号: