Electronic structure and quadrupole interactions in triple molybdates Li 2 M 3 Al(MoO 4 ) 4 , M = Cs, Rb

V. N. Seleznev; N. I. Medvedeva; T. A. Denisova; R. D. Nevmyvako; A. L. Buzlukov; Yu. M. Kadyrova; S. F. Solodovnikov

doi:10.1134/S0022476616020050

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

作者: 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
隶属关系:
1. Eltsin Ural Federal University
2. Institute of Solid State Chemistry, Ural Branch
3. Mikheev Institute of Metal Physics, Ural Branch
4. Baikal Institute of Nature Management
5. Nikolaev Institute of Inorganic Chemistry, Siberian Branch
6. Novosibirsk National State Research University
期: 卷 57, 编号 2 (2016)
页面: 275-280
栏目: Article
URL: https://journal-vniispk.ru/0022-4766/article/view/159371
DOI: https://doi.org/10.1134/S0022476616020050
ID: 159371

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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.