Molecular Dynamics Simulation Applied to the Study of Optical Absorption Spectra ofNd2O3

Sverker Edvardsson, Mats Wolf, Josh Thomas and Antonio Flores
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Sverker Edvardsson: Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden
Mats Wolf: Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden
Josh Thomas: Institute of Chemistry, University of Uppsala, Box 531, S-751 21 Uppsala, Sweden
Antonio Flores: Department of Quantum Chemistry, University of Uppsala, Box 518, S-751 20 Uppsala, Sweden

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 348-352

Abstract: An analysis is made of the optical absorption spectra for rare-earth ions in the presence of different local crystal environments. A molecular dynamics (MD) simulation is performed to provide a large ensemble of configurations for which the quantum-mechanical formalism of Judd and Ofelt for electric dipole transitions has been applied. Preliminary calculations forNd2O3are presented from which a dynamical picture of the spectrum emerges in which the intensity of some lines are seen to undergo substantial changes during the simulation. This suggests the existence of special arrangements of atoms for which transitions are particularly favorable.

Date: 1991
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DOI: 10.1142/S0129183191000469

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