Comparative first-principles analysis of the absorption spectra of
ZnAl2S4 and ZnGa2O4
crystals doped with Cr3+ |
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Authors: | M G Brik |
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Institution: | (1) Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan |
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Abstract: | Systematic first-principles analysis of the energy level schemes and ground
state absorption spectra of trivalent chromium in ZnAl2S4 and
ZnGa2O4 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
Cr3+ 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 Cr3+ and S2- ions is more significant
than that one between the Cr3+ and O2- ions. |
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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 |
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