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 languageEnglish
Pages (from-to)1684-1688
Number of pages5
JournalPhysics of the Solid State
Volume48
Issue number9
DOIs
StatePublished - Sep 2006

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

ID: 16796878