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A first-principles study of the effects of Hf doping on the dielectric response in ZrO 2
The electronic structure and dielectric response of 25% and 50% Hf substituted zirconia ( ZrO 2 ) are determined, using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. It is found that Zr 0.75 Hf 0.25 O 2 is more promising with higher dielect...
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Published in: | Journal of applied physics 2009-05, Vol.105 (10), p.106103-106103-3 |
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Main Author: | |
Format: | Article |
Language: | |
Citations: | Items that this one cites |
Online Access: | Get full text |
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Summary: | The electronic structure and dielectric response of 25% and 50% Hf substituted zirconia
(
ZrO
2
)
are determined, using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. It is found that
Zr
0.75
Hf
0.25
O
2
is more promising with higher dielectric response compared to pure
ZrO
2
, the dielectric constant increases further upon introduction of oxygen vacancies. In contrast,
Zr
0.5
Hf
0.5
O
2
shows a decrease in the response compared to pure
ZrO
2
. The IR-active phonon modes cause enhanced response in 25% Hf substituted
ZrO
2
and the material remains insulating making it promising for applications such as a gate oxide material. |
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ISSN: | 0021-8979 1089-7550 |
DOI: | 10.1063/1.3117829 |