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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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Bibliographic Details
Published in:Journal of applied physics 2009-05, Vol.105 (10), p.106103-106103-3
Main Author: Dutta, Gargi
Format: Article
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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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.3117829