Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study

Dutta, Gargi and Saha, Srijan Kumar and Waghmarea, Umesh V (2010) Effects of Zr and Ti doping on the dielectric response of CeO2: A comparative first-principles study. In: Solid State Communications, 150 (41-42). pp. 2020-2022.

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Abstract

Zr doping in ceria (CeO2) results in enhanced static dielectric response compared to pure ceria. On the other hand, Ti doping in ceria keeps its dielectric constant unchanged. We use first-principles density functional theory calculations based on pseudopotentials and a plane wave basis to determine electronic properties and dielectric response of Zr/Ti-doped and oxygen-vacancy-introduced ceria. Softening of phonon modes is responsible for the enhancement in dielectric response of Zr-doped ceria compared to that of pure ceria. The ceria-zirconia mixed oxides should have potential use as high-k materials in the semiconductor industry. (c) 2010 Elsevier Ltd. All rights reserved.

Item Type:	Journal Article
Publication:	Solid State Communications
Publisher:	Elsevier Science
Additional Information:	Copyright of this article belongs to Elsevier Science.
Keywords:	Semiconductor; Ceria; Dielectric constant; DFT
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit Division of Physical & Mathematical Sciences > Physics
Date Deposited:	29 Nov 2010 11:34
Last Modified:	29 Nov 2010 11:34
URI:	http://eprints.iisc.ac.in/id/eprint/33961

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