Theoretical and experimental investigation of defect formation / migration in Gd2Ti2O7: General rule of oxide-ion migration in A2B2O7 pyrochlore
We investigated the intrinsic defect formation energy and oxide-ion migration mechanism in Gd2Ti2O7 pyrochlore. It was found that the vacancy formation energy of Gd is lower than that of Ti. For the oxygen vacancy, O(48f) was found to show lower vacancy formation energy than O(8b). The formation ene...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2016-11-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4967211 |