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First-principles study of native point defects in hafnia and zirconia

✍ Scribed by Zheng, J.; Ceder, G.; Maxisch, T.; Chim, W.; Choi, W.


Book ID
111950040
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
332 KB
Volume
75
Category
Article
ISSN
1098-0121

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First-principle calculations demonstrate that the adsorption energies of water on the (001) and ( 101) surfaces of tetragonal zirconia (t-ZrO ) and on the (001) surface of monoclinic zirconia and hafnia (m-ZrO and m-HfO ) strongly depend on the 2 2 2 surface hydroxylation degree. It is found that th