ELECTRONIC STRUCTURE AND QUADRUPOLE INTERACTIONS IN TRIPLE MOLYBDATES Li2M3Al(MoO4)4, M = Cs, Rb
V. N. Seleznev1, N. I. Medvedeva2, T. A. Denisova2, R. D. Nevmyvako2, A. L. Buzlukov3, Yu. M. Kadyrova4, S. F. Solodovnikov5,6
1Eltsin Ural Federal University, Ekaterinburg, Russia
2Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
3Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Russia
4Baikal Institute of Nature Management, Russian Academy of Sciences, Ulan-Ude, Russia
5Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
6Novosibirsk National State Research University, Novosibirsk, Russia
Keywords: тройные молибдаты, электронная структура, квадрупольные взаимодействия, ЯМР Li, Al
, Rb
, Cs
, triple molybdates, electronic structure, quadrupole interactions
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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