Calculated formation energies for the (Eu, Tb)-codoped Ca10(PO4)6F2 with different model structures and Ca vacancy defects.
| Systems | Structures | Formation energy (eV) |
|---|---|---|
| (Eu, Tb)-codoped Ca10(PO4)6F2 | Str. 1 | 3.77 |
| Str. 2 | 3.53 | |
| Str. 3 | 3.16 | |
| Str. 4 | 3.15 | |
| Str. 5 | 1.19 | |
| Str. 6 | 1.10 | |
| (Eu, Tb)-codoped Ca10(PO4)6F2 with VCa | Str. 7 | 1.64 |
| Str. 8 | 2.64 | |
| Str. 9 | 1.27 |