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Formation energy (Eform) of all defected monoclinic ZrO2 structures.
| Structure | Formation Energy (Eform), eV | |
|---|---|---|
| O-rich | Zr-rich | |
| 1Ov | 5.973 | 3.042 |
| 2Ov | 11.963 | 6.1 |
| Ho3 | 7.496 | 2.9 |
| Ho4 | 7.839 | 3.244 |
| Hi | 3.845 | 2.181 |
| 2Hi | 6.73 | 3.402 |
| Hov | 1.866 | 0.202 |
| (2H)Ov | 3.219 | −0.101 |
| Hov-Ov | 1.842 | 0.178 |
| (2H)ov-Ov | 3.132 | −0.136 |
| 2Hov | 2.362 | −0.606 |
