【摘 要】
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The structural and energy spectral properties of Ce3+ in Ca3Sc2Si3O12,with different kinds of charge compensation1-3,have been calculated to investigate the
【机 构】
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Department of Physics,University of Science and Technology of China,Hefei 230026,People's Republic
【出 处】
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第五届全国掺杂纳米发光性质学术会议
论文部分内容阅读
The structural and energy spectral properties of Ce3+ in Ca3Sc2Si3O12,with different kinds of charge compensation1-3,have been calculated to investigate the differences of the structures and 5d1 energy-level structures of doping Ce3+ ions.In the present study,the effects of Mg,N,and Mn on charge compensation of Ca3Sc2Si3O12∶ Ce3+ phosphor were calculated.We calculated the structural properties with using the density functional theory(DFT).Then,the Ce-centered embedded clusters are constructed,on which the wave function-based CASSCF/CASPT2/RASSI-SO calculations at the spin-orbit level are performed to obtain the Ce3+ 4f1 and 5d1 level energies4-5.The calculated 5d1 energy-level structures shows good consistency with the experimental results.With these results,we concluded that the charge compensation plays an important role in the onset of 4f→5d absorption and we have some detailed theoretical analysis.
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