Comparative first-principle analysis of un-doped and V3+-doped [alpha]-ZnAl2S4 spinel

The experimental and theoretical studies of the optical properties of pure [alpha]-ZnAl2S4 and [alpha]-ZnAl2S4: V3+ crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of [alpha]-ZnAl2S4: V3+ were compared with the corresponding experiment...

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Bibliographic Details
Published in:Journal of luminescence 2012-09, Vol.132 (9), p.2489-2494
Main Authors: Brik, M G, Nazarov, M, Ahmad-Fauzi, M N, Kulyuk, L, Anghel, S, Sushkevich, K, Boulon, G
Format: Article
Language:English
Subjects:
Band structure of solids
Crystal structure
Crystals
Electronics
Energy levels
Luminescence
Mathematical analysis
Optical properties
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Summary:The experimental and theoretical studies of the optical properties of pure [alpha]-ZnAl2S4 and [alpha]-ZnAl2S4: V3+ crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of [alpha]-ZnAl2S4: V3+ were compared with the corresponding experimental data. It was shown that the lowest vanadium 3d states are located at about 1.36 eV above the valence band's top. The complete energy level scheme of the [alpha]-ZnAl2S4: V3+ system, which includes the host's electronic band structure and impurity ion's energy levels, was suggested on the basis of the performed calculations.
ISSN:0022-2313
DOI:10.1016/j.jlumin.2012.04.044