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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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Bibliographic Details
Published in:Сверхтвердые материалы
Date:2018
Main Authors: Al-Khatatbeh Yahya, Tarawneh Khaldoun, Al-Taani Hussein, Lee Kanani K.M.
Format: Article
Language:English
Published: Інститут надтвердих матеріалів ім. В.М. Бакуля НАН України 2018
Subjects:
Одержання, структура, властивості
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.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine

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