Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study

Dutta, Gargi and Hembram, KPSS and Rao, Mohan G and Waghmarea, Umesh V (2006) Effects of O vacancies and C doping on dielectric properties of ZrO2: A first-principles study. In: Applied Physics Letters, 89 (20). 202904-1-3.

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Abstract

The authors determine electronic properties, structural stability, and dielectric response of zirconia $(ZrO_2)$ with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. They find significantly enhanced static dielectric response in zirconia with oxygen vacancies arising from a softened phonon mode. They also find that effects of carbon doping on the dielectric response are anisotropic.

Item Type:	Journal Article
Publication:	Applied Physics Letters
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:	12 Dec 2006
Last Modified:	19 Sep 2010 04:33
URI:	http://eprints.iisc.ac.in/id/eprint/9092

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