Theoretical and experimental evidence for a post-cotunnite phase transition in hafnia at high pressures
Using first-principles density-functional theory (DFT) computations, we have predicted a new post-cotunnite (OII) phase of hafnia (HfO₂) at high pressures. Our computations, using the generalized gradient approximation (GGA), predict a phase transition from OII to a Fe₂P-type structure at ~ 120 GPa...
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| Published in: | Сверхтвердые материалы |
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| Date: | 2018 |
| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
| Published: |
Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України
2018
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| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/167269 |
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| Journal Title: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Cite this: | Theoretical and experimental evidence for a post-cotunnite phase transition in hafnia at high pressures / Al-Khatatbeh Yahya, Tarawneh Khaldoun, Al-Taani Hussein, Lee Kanani K.M. // Надтверді матеріали. — 2018. — № 6 (236). — С. 14-25. — Бібліогр.: 63 назв. — англ. |