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Theoretical study of Ce2+ cubic centres in alkaline earth fluoride crystals
Affiliation:1. Irkutsk National Research Technical University, 83 Lermontov Street, Irkutsk, Russia;2. A.P. Vinogradov Institute of Geochemistry SB RAS, 1a Favorsky St., Irkutsk, Russia;1. Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Wuhan 430074, China;2. Faculty of Materials Science and Chemistry, China University of Geosciences, Wuhan 430074, China;1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;2. Beijing National Laboratory for Condensed Matter Physics Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;3. Collaborative Innovation Center of Quantum Matter, Beijing 100190, China;1. Institute of Experimental Physics, Faculty Mathematics Physics and Informatics, University of Gdańsk, Wita Stwosza 57, 80-308 Gdańsk, Poland;2. Department of Chemistry, National Taiwan University, Taipei 106, Taiwan;3. Department of Mechanical Engineering and Graduate Institute of Manufacturing Technology, National Taipei University of Technology, Taipei 106, Taiwan
Abstract:In this paper we present theoretical study of Ce2+ impurity centres in alkaline earth fluoride crystals (CaF2, SrF2). Only cubic configurations of centres were considered. Electronic levels and related properties were studied using CASSCF/CASPT2 approach within embedded-cluster formalism including scalar relativistic corrections and spin-orbital interaction. Calculated absorption spectra for Ce2+ in CaF2 and SrF2 are in good agreement with experimental data. For both crystals the ground state of Ce2+ ion has predominantly 4f15d1 singlet character.
Keywords:Rare earth  Cerium  Divalent  Spinorbit  QMMM  Quantum chemistry
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