Dutta, Gargi ; Hembram, K. P. S. S. ; Mohan Rao, G. ; Waghmare, Umesh V. (2008) Enhanced dielectric response of ZrO2 upon Ti doping and introduction of O vacancies Journal of Applied Physics, 103 (1). 016102_1-016102_3. ISSN 0021-8979
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Official URL: http://jap.aip.org/resource/1/japiau/v103/i1/p0161...
Related URL: http://dx.doi.org/10.1063/1.2829777
Abstract
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: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Ab Initio Calculations; Density Functional Theory; Dielectric Properties; Doping; Permittivity; Pseudopotential Methods; Soft Modes; Titanium; Vacancies (Crystal); Zirconium Compounds |
| ID Code: | 59376 |
| Deposited On: | 06 Sep 2011 05:31 |
| Last Modified: | 06 Sep 2011 05:31 |
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