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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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|
|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|
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