DOI

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.

Язык оригиналаанглийский
Страницы (с-по)1684-1688
Число страниц5
ЖурналPhysics of the Solid State
Том48
Номер выпуска9
DOI
СостояниеОпубликовано - сен 2006

    Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Физика конденсатов

ID: 16796878