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. 2021 Sep 22;11(50):31421–31432. doi: 10.1039/d1ra04941k

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