Abstract
The electric field gradient (EFG) tensor at the aluminum nucleus sites in yttrium-aluminum garnet Y3Al5O12 is calculated using the Hartree-Fock method and the nonempirical cluster approach. It is shown that the EFG tensor at the Altetr sites is described well taking into account the nearest neighbors (an [AlO4]−5 cluster), whereas for the Aloct sites the effect of more distant ions is important. The results are compared with the available experimental data and the results of band calculations.
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Original Russian Text © V.S. Kasperovich, N.E. Sodel’, M.G. Shelyapina, 2006, published in Fizika Tverdogo Tela, 2006, Vol. 48, No. 9, pp. 1593–1597.
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Kasperovich, V.S., Sodel’, N.E. & Shelyapina, M.G. Nonempirical cluster calculations of the electric field gradient tensor in yttrium-aluminum garnet Y3Al5O12 . Phys. Solid State 48, 1684–1688 (2006). https://doi.org/10.1134/S1063783406090101
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DOI: https://doi.org/10.1134/S1063783406090101