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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.
Original language | English |
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Pages (from-to) | 1684-1688 |
Number of pages | 5 |
Journal | Physics of the Solid State |
Volume | 48 |
Issue number | 9 |
DOIs | |
State | Published - Sep 2006 |
ID: 16796878