| Bulk | X | H | T |
|---|---|---|---|
| 
| 
|  |
| Bulk | X | H | T |
|---|---|---|---|
|
|
|
| |
) = atoms forming the defect 
) = nearest neighbors to the defect atoms
| DMC Formation Energies (eV) | DFT Formation Energies (eV) | |||||||
|---|---|---|---|---|---|---|---|---|
| X | H | T | X | H | T | |||
| Needs' Team | Needs' Team | |||||||
| L-pt 17 atoms DMC | 4.96(24) | 4.70(24) | 5.50(24) | L-pt 129 atoms LDA | 3.31 | 3.31 | 3.43 | |
| L-pt 55 atoms DMC | 4.96(28) | 4.82(28) | 5.40(28) | L-pt 129 atoms GGA(PW-91) | 3.84 | 3.80 | 4.07 | |
| Wilkins' Team | Wilkins' Team | |||||||
| L-pt 17atoms DMC | 4.92(5) | 5.13(5) | 4.96(5) | L-pt 17atoms LDA | 3.19 | 3.30 | 3.20 | |
| L-pt 65atoms DMC | 3.58(12) | 3.67(13) | 4.06(13) | L-pt 65atoms LDA |
3.21 |
3.20 |
3.33 |
|
| Γ-pt 17atoms DMC | 6.23(5) | 5.70(5) | 6.11(5) | Γ-pt 17atoms LDA | 3.18 | 3.29 | 3.21 | |
| Γ-pt 65atoms DMC | ? | 6.34(10) | 4.93(11) | Γ-pt 65atoms LDA |
3.22 |
3.16 |
3.19 |
|
| X-pt 17atoms DMC | 5.07(5) | 5.33(5) | 5.14(5) | X-pt 17atoms LDA | 3.19 | 3.31 | 3.21 | |
| Baldereschi-pt LDA | 3.28 | 3.37 | 3.27 | |||||