Dutta, Gargi ; Waghmare, Umesh V. (2008) Enhanced dielectric response in ZrO2 with Th substitution: a first-principles study Solid State Communications, 146 (11-12). pp. 495-497. ISSN 0038-1098
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.ssc.2008.03.032
Abstract
We determine the electronic properties and dielectric response of zirconia (ZrO2) with oxygen vacancies and Th doping, using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. We find a significantly enhanced static dielectric response in zirconia with Th doping and introduction of oxygen vacancies. Softening of the phonon modes and changes in the effective charges on atoms are responsible for the enhanced dielectric response of doped samples compared to pure zirconia.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | A. Insulators; A. Semiconductors; D. Dielectric Response; D. Phonons |
| ID Code: | 59385 |
| Deposited On: | 06 Sep 2011 05:34 |
| Last Modified: | 06 Sep 2011 05:34 |
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