Dutta, Gargi ; Hembram, K. P. S. S. ; Mohan Rao, G. ; Waghmare, Umesh V. (2006) Effects of O vacancies and C doping on dielectric properties of ZrO2: a first-principles study Applied Physics Letters, 89 (20). 202904 _1-202904 _3. ISSN 0003-6951
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Official URL: http://apl.aip.org/resource/1/applab/v89/i20/p2029...
Related URL: http://dx.doi.org/10.1063/1.2388146
Abstract
The authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO2) 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: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Carbon; Zirconium Compounds; Dielectric Materials; Doping; Vacancies (Crystal); Ab Initio Calculations; Density Functional Theory; Pseudopotential Methods; Soft Modes; Permittivity |
| ID Code: | 59397 |
| Deposited On: | 06 Sep 2011 05:29 |
| Last Modified: | 06 Sep 2011 05:29 |
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