Comparative first-principle analysis of un-doped and V 3-doped α-ZnAl 2S 4 spinel
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BRIK, Mikhail G., NAZAROV, Michael V., AHMAD-FAUZI, M., KULYUK, Leonid, ANGHEL, Sergiu, SUSHKEVICH, Konstantin, BOULON, Georges. Comparative first-principle analysis of un-doped and V 3-doped α-ZnAl 2S 4 spinel. In: Journal of Luminescence, 2012, vol. 132, pp. 2489-2494. ISSN 0022-2313. DOI: https://doi.org/10.1016/j.jlumin.2012.04.044
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Journal of Luminescence
Volumul 132 / 2012 / ISSN 0022-2313

Comparative first-principle analysis of un-doped and V 3-doped α-ZnAl 2S 4 spinel

DOI:https://doi.org/10.1016/j.jlumin.2012.04.044

Pag. 2489-2494

Brik Mikhail G.1, Nazarov Michael V.23, Ahmad-Fauzi M.2, Kulyuk Leonid3, Anghel Sergiu3, Sushkevich Konstantin4, Boulon Georges5
 
1 University of Tartu, Estonia,
2 Universiti Sains Malaysia,
3 Institute of Applied Physics, Academy of Sciences of Moldova,
4 Moldova State University,
5 Universitatea Claude Bernard Lyon 1
 
 
Disponibil în IBN: 6 octombrie 2023


Rezumat

The experimental and theoretical studies of the optical properties of pure α-ZnAl 24 and α-ZnAl 24:V 3 crystals were carried out. The ab initio and crystal field calculations of the structural and optical properties of α-ZnAl 24:V 3 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 bands top. The complete energy level scheme of the α-ZnAl 24:V 3 system, which includes the hosts electronic band structure and impurity ions energy levels, was suggested on the basis of the performed calculations. 

Cuvinte-cheie
α-ZnAl 2S 4:V 3, ab initio calculations, electronic structure, Optical materials