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Defect formation energy

  • #1
When determining the formation energy associated with a point vacancy in say a monoatomic crystal - when the total energies of both perfect and defected crystals are known - how exactly is the chemical potential determined?

Formation Energy should be given by expression

Eform = Edefect - Eperfect - nμ
where ;
n = number of added/removed atoms, μ = chemical potential

I would anticipate that given the total energies of the perfect crystal are known, the chemical potential would be given as the energy per ion of the perfect crystal.
Otherwise, I would expect that it would be given by the total energy of either a single atom of the same species, or the total energy of a single unit cell of the crystal.

Help with this will set me right on track.

Edit: I am pretty sure that it is my first anticipation: calculating the defect-free supercell energy per atom
 
Last edited:

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  • #2
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