Combined first-principles and EXAFS study of structural instability in BaZrO3
Phonon spectrum of cubic barium zirconate is calculated from first principles using the density functional theory. Unstable phonon mode with the R25 symmetry in the phonon spectrum indicates an instability of the cubic structure with respect to rotations of the oxygen octahedra. It is shown that the...
| Үндсэн зохиолчид: | , |
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| Формат: | Өгүүллэг |
| Хэл сонгох: | English |
| Хэвлэсэн: |
World Scientific Publishing
2015-09-01
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| Цуврал: | Journal of Advanced Dielectrics |
| Нөхцлүүд: | |
| Онлайн хандалт: | http://www.worldscientific.com/doi/pdf/10.1142/S2010135X15500198 |