Email this article Electronic structure and quadrupole interactions in triple molybdates Li2M3Al(MoO4)4, M = Cs, Rb
- Authors: Seleznev V.N.1, Medvedeva N.I.2, Denisova T.A.2, Nevmyvako R.D.2, Buzlukov A.L.3, Kadyrova Y.M.4, Solodovnikov S.F.5,6
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Affiliations:
- Eltsin Ural Federal University
- Institute of Solid State Chemistry, Ural Branch
- Mikheev Institute of Metal Physics, Ural Branch
- Baikal Institute of Nature Management
- Nikolaev Institute of Inorganic Chemistry, Siberian Branch
- Novosibirsk National State Research University
- Issue: Vol 57, No 2 (2016)
- Pages: 275-280
- Section: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/159371
- DOI: https://doi.org/10.1134/S0022476616020050
- ID: 159371
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Abstract
Within the density functional theory the electronic structure of triple molybdates Li2M3Al(MoO4)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 7Li, 27Al, 87Rb, and 133Cs nuclei are calculated and experimental NMR spectra are interpreted.
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About the authors
V. N. Seleznev
Eltsin Ural Federal University
Email: secretary@ihim.uran.ru
Russian Federation, Ekaterinburg
N. I. Medvedeva
Institute of Solid State Chemistry, Ural Branch
Author for correspondence.
Email: secretary@ihim.uran.ru
Russian Federation, Ekaterinburg
T. A. Denisova
Institute of Solid State Chemistry, Ural Branch
Email: secretary@ihim.uran.ru
Russian Federation, Ekaterinburg
R. D. Nevmyvako
Institute of Solid State Chemistry, Ural Branch
Email: secretary@ihim.uran.ru
Russian Federation, Ekaterinburg
A. L. Buzlukov
Mikheev Institute of Metal Physics, Ural Branch
Email: secretary@ihim.uran.ru
Russian Federation, Ekaterinburg
Yu. M. Kadyrova
Baikal Institute of Nature Management
Email: secretary@ihim.uran.ru
Russian Federation, Ulan-Ude
S. F. Solodovnikov
Nikolaev Institute of Inorganic Chemistry, Siberian Branch; Novosibirsk National State Research University
Email: secretary@ihim.uran.ru
Russian Federation, Novosibirsk; Novosibirsk
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