| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1519309 | Journal of Physics and Chemistry of Solids | 2006 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
M.G. Shelyapina, V.S. Kasperovich, P. Wolfers,