Electronic structure and quadrupole interactions in triple molybdates Li2M3Al(MoO4)4, M = Cs, Rb

Electronic structure and quadrupole interactions in triple molybdates Li2M3Al(MoO4)4, M = Cs, Rb

Within the density functional theory the electronic structure of triple molybdates Li 2 M 3 Al(MoO 4 ) 4 , where M = Cs, Rb, is studied for the first time. It is found that all molybdates studied belong to wide band insulators with a band gap of ~4 eV. Quadrupole frequencies and asymmetry parameters...

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Veröffentlicht in:Journal of structural chemistry 2016-03, Vol.57 (2), p.275-280
Hauptverfasser: Seleznev, V. N., Medvedeva, N. I., Denisova, T. A., Nevmyvako, R. D., Buzlukov, A. L., Kadyrova, Yu. M., Solodovnikov, S. F.
Format: Artikel
Sprache:eng
Schlagworte:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Solid State Physics
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Zusammenfassung:Within the density functional theory the electronic structure of triple molybdates Li 2 M 3 Al(MoO 4 ) 4 , where M = Cs, Rb, is studied for the first time. It is found that all molybdates studied belong to wide band insulators with a band gap of ~4 eV. Quadrupole frequencies and asymmetry parameters of the electric field gradient near magnetic 7 Li, 27 Al, 87 Rb, and 133 Cs nuclei are calculated and experimental NMR spectra are interpreted.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476616020050