Comparative first-principles analysis of the absorption spectra of ZnAl 2 S 4 and ZnGa 2 O 4 crystals doped with Cr 3+

M. G. Brik ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2006, vol. 49, issue 3, 269-274

Abstract: Systematic first-principles analysis of the energy level schemes and ground state absorption spectra of trivalent chromium in ZnAl 2 S 4 and ZnGa 2 O 4 crystals has been performed in the present paper. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron (DV-ME) method [K. Ogasawara et al., Phys. Rev. B 64, 115413 (2001)] was used in the calculations. The method is based on the numerical solution of the Dirac equation; no phenomenological parameters are used in the calculations. As a result, complete energy level schemes of the Cr 3+ ion and its absorption spectra in both crystals were calculated, assigned and compared with experimental data. By performing analysis of the molecular orbital (MO) population, it was shown that the covalency of the chemical bonds between the Cr 3+ and S 2- ions is more significant than that one between the Cr 3+ and O 2- ions. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2006

Keywords: 71.15.Rf Relativistic effects; 71.70.Ch Crystal and ligand fields; 71.70.Ej Spin-orbit coupling; Zeeman and Stark splitting; Jahn-Teller effect (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1140/epjb/e2006-00076-2

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