Journal
JOURNAL OF SOLID STATE CHEMISTRY
Volume 178, Issue 2, Pages 412-418Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2004.11.001
Keywords
trivalent lanthanides.; multiplets; energy levels; Dieke diagram; first-principles calculation; configuration interaction
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Systematic calculations of multiplet energy levels of all trivalent lanthanides in LiYF4 (YLF) crystal were performed using two completely different approaches: diagonalization of the commonly used semi-empirical Hamiltonian and a fully relativistic discrete-variational multi-electron (DV-ME) method which is based on a first-principles configuration-interaction (CI) calculation program using molecular spinors obtained by the discrete-variational Dirac-Slater (DV-DS) calculations. The energy level diagrams within 4f(n) electron configurations were obtained by the former method, while those including both 4f(n) and 4f(n)-(1)5d(1) configurations were obtained by the latter. Using the explicit many-electron wave functions, the absorption spectra of Pr3+, Ho3+, and Tm3+ in YLF were calculated and compared with the experimental data. (c) 2004 Elsevier Inc. All rights reserved.
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