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Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies

Dutta, Gargi and Hembram, KPSS and Rao, G Mohan and Waghmare, Umesh V (2008) Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies. In: Journal of Applied Physics, 103 (1).

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We determine the electronic properties and dielectric response of zirconia (ZrO2) with oxygen vacancies (O vacancies) and Ti doping using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. We find significantly enhanced static dielectric response in zirconia with Ti doping and introduction of oxygen vacancies. Softening of phonon modes are responsible for the enhanced dielectric response of doped samples compared to pure zirconia.

Item Type: Journal Article
Publication: Journal of Applied Physics
Publisher: American Institute of Physics
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Physical & Mathematical Sciences > Instrumentation Appiled Physics
Date Deposited: 29 Mar 2010 11:59
Last Modified: 19 Sep 2010 05:57
URI: http://eprints.iisc.ac.in/id/eprint/26290

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