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CS8321YDPR3 其他数据使用手册 - ON Semiconductor（安森美）
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arXiv:1307.5953v2 [cond-mat.mtrl-sci] 31 Aug 2013
Effective-Hamiltonian parameters for ab initio
energy-level calculations of SrCl
2
:Yb
2+
and
CsCaBr
3
:Yb
2+
Alexander J. Salkeld
Department of Physics and Astronomy, University of Canterbury, PB 4800,
Christchurch 8140, New Zealand
Michael F. Reid
Department of Physics and Astronomy and MacDiarmid Institute for Advanced
Materials and Nanotechnology, University of Canterbury, PB 4800, C hristchurch
8140, New Zealand
E-mail: mike.reid@canterbury.ac.nz
Jon-Paul R. Wells
Department of Physics and Astronomy, University of Canterbury, PB 4800,
Christchurch 8140, New Zealand
Goar S´anchez-Sanz
Institute of Organic Chemistry and Biochemistry, Gilead Sciences Research Center &
IOCB, Academy of Science s, Prague, Czech Republic
Luis Seijo
Departamento de Qu´ımica and Instituto Universitario de Ciencia de Materiale s
Nicol´as Ca bera, Universidad Aut´onoma de Madrid, 28049 Madrid, Spain
Zoila Barandiar´an
Departamento de Qu´ımica and Instituto Universitario de Ciencia de Materiale s
Nicol´as Ca bera, Universidad Aut´onoma de Madrid, 28049 Madrid, Spain
Abstract.
Calculated energy levels from rec e nt ab initio studies of the electronic structure
of SrCl
2
:Yb
2+
and CsCaBr
3
:Yb
2+
are fitted with a semi-empirical “crystal-field”
Hamiltonian, which acts within the model space 4f
14
+4f
13
5d+4f
13
6s. Parameters are
obtained for the minima of the potential-energy curves for each energy level and also
for a range of anion-cation separations. The parameters are compared with published
parameters fitted to experimental data and to atomic calculations. The states with
significant 4f
13
6s character give a good approximation to the impurity-trapped exciton
states that appear in the ab initio calculations .
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