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Computer Modeling of the Optical Properties of Transition-Metal Ions in Solids

Published online by Cambridge University Press:  21 February 2011

Ralph H. Bartram
Ralph H. Bartram*
Affiliation:
University of Connecticut, Department of Physics and Institute of Materials Science, Storrs, CT 06269–3046, U.S.A
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Abstract

Computational methods for modeling the optical properties of substitutional transition-metal impurities in insulating solids, potentially applicable to some scintillator and phosphor materials, are reviewed. Methods considered include crystal-field and semi-empirical ligand-field models; SCF-Xα-SW, SCF-RHF-LCAO, SCF-UHF-LCAO and CI ab initio methods: and ICECAP and HADESR embedded cluster methods with lattice relaxation. A detailed example of the application of the HADESR method to crystal-field spectra of Cr3+ in halide elpasolites is described. In this method, ab initio molecular-orbital calculations with effective core potentials are performed for selected ionic configurations. Simultaneous relaxation of the cluster and surrounding lattice, with mutual pair. potential interactions, is accomplished by a modified lattice statics program. Calculated properties include pressure-dependent optical transition energies, vibration frequencies and radiationless transition rates.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 348 , 1994 , 343
Copyright
Copyright © Materials Research Society 1994

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