Zhen-xing Fang, Li-xin Ning, Zhi-feng Cui. First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 134-140. doi: 10.1088/1674-0068/24/02/134-140
Citation: Zhen-xing Fang, Li-xin Ning, Zhi-feng Cui. First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 134-140. doi: 10.1088/1674-0068/24/02/134-140

First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3

doi: 10.1088/1674-0068/24/02/134-140
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.10804001 and No.11074003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Educa-tion Ministry, and the program for innovative research team in Anhui Normal University of China.
  • Received Date: 2010-11-22
  • 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.
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First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3

doi: 10.1088/1674-0068/24/02/134-140
Funds:  This work was supported by the National Natu-ral Science Foundation of China (No.10804001 and No.11074003), the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Educa-tion Ministry, and the program for innovative research team in Anhui Normal University of 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.

Zhen-xing Fang, Li-xin Ning, Zhi-feng Cui. First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 134-140. doi: 10.1088/1674-0068/24/02/134-140
Citation: Zhen-xing Fang, Li-xin Ning, Zhi-feng Cui. First Principles Study on the 4f-5d Transition of Ce3+ in LuAlO3[J]. Chinese Journal of Chemical Physics , 2011, 24(2): 134-140. doi: 10.1088/1674-0068/24/02/134-140

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