Title of article
Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study Original Research Article
Author/Authors
M.G. Shelyapina، نويسنده , , V.S. Kasperovich، نويسنده , , P. Wolfers، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
720
To page
724
Abstract
The periodic Hartree–Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure α-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than α-Al2O3.
Keywords
A: Oxides , C: Ab initio calculations , D: Electronic structure , D: Electrical properties
Journal title
Journal of Physics and Chemistry of Solids
Serial Year
2006
Journal title
Journal of Physics and Chemistry of Solids
Record number
1309273
Link To Document