Computer modelling of the optical properties of transition-metal ions in solids
- Univ. of Connecticut, Storrs, CT (United States)
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 semiempirical ligand-field models; SCF-X{alpha}-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 Cr{sup 3+} 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. properties include pressure-dependent optical transition energies, vibration frequencies and radiationless transition rates.
- OSTI ID:
- 79880
- Report Number(s):
- CONF-940411-; ISBN 1-55899-248-0; TRN: 95:016654
- Resource Relation:
- Conference: Spring meeting of the Materials Research Society (MRS), San Francisco, CA (United States), 4-8 Apr 1994; Other Information: PBD: 1994; Related Information: Is Part Of Scintillator and phosphor materials. Materials Research Society symposium proceedings: Volume 348; Weber, M.J. [ed.] [Lawrence Livermore National Lab., CA (United States)]; Lecoq, P. [ed.] [Centre European pour la Recherche Nucleaire, Geneva (Switzerland)]; Ruchti, R.C. [ed.] [Univ. of Notre Dame, IN (United States)]; Woody, C. [ed.] [Brookhaven National Lab., Upton, NY (United States)]; Yen, W.M. [ed.] [Univ. of Georgia, Athens, GA (United States)]; Zhu, R.Y. [ed.] [California Inst. of Technology, Pasadena, CA (United States)]; PB: 580 p.
- Country of Publication:
- United States
- Language:
- English
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