Dutta, Gargi ; Waghmare, Umesh V. (2008) Ti-doped ThO2: a first-principles study of dielectric properties Journal of Physics D: Applied Physics, 41 (20). 205414_1-205414_3. ISSN 0022-3727
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Official URL: http://iopscience.iop.org/0022-3727/41/20/205414
Related URL: http://dx.doi.org/10.1088/0022-3727/41/20/205414
Abstract
We determine electronic structure and dielectric response of 25 and 50% Ti-substituted thoria (ThO2), using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. We find that Th0.75Ti0.25O2 is more promising as a high-k material than Th0.5Ti0.5O2. We show that the IR-active phonon modes in pure thoria can be tuned upon Ti doping and the softened modes cause an enhanced dielectric response of 25% Ti-doped thoria. As the material remains insulating, it holds promise for applications such as a gate oxide material.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Institute of Physics. |
| ID Code: | 59386 |
| Deposited On: | 06 Sep 2011 05:34 |
| Last Modified: | 06 Sep 2011 05:34 |
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