Intrinsic point-defect equilibria in tetragonal ZrO[subscript 2]: Density functional theory analysis with finite-temperature effects
We present a density functional theory (DFT) framework taking into account the finite temperature effects to quantitatively understand and predict charged defect equilibria in a metal oxide. Demonstration of this approach was performed on the technologically important tetragonal zirconium oxide, T-Z...
| Main Authors: | , |
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| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2013
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| Online Access: | http://hdl.handle.net/1721.1/75857 https://orcid.org/0000-0001-8966-4169 https://orcid.org/0000-0002-2688-5666 |