Abstract
The electric-field gradient tensor at the vanadium nucleus site was calculated ab initio within a cluster model for chained vanadates XVO3 (X=Li, Na, K). A comparison with experiment showed that it suffices to consider only small (VO4)3− and (V3O10)5− clusters in crystals of this type. The calculation scheme stability with respect to increasing cluster size was analyzed.
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Translated from Fizika Tverdogo Tela, Vol. 44, No. 10, 2002, pp. 1780–1784.
Original Russian Text Copyright © 2002 by Vorotilova, Dmitrieva, Lavrov, Shchegolev.
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Vorotilova, L.S., Dmitrieva, L.V., Lavrov, S.A. et al. Nonempirical quantum-chemical calculation of the electric field gradient at the 51V nucleus sites in alkali metavanadates. Phys. Solid State 44, 1864–1868 (2002). https://doi.org/10.1134/1.1514774
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DOI: https://doi.org/10.1134/1.1514774