[Wien] Total energy of a crystal with vacancy

[Yocefu Hattori]

Deark Wien2k users,


I'm trying to study the stability of the InN in different structure phases
and with vacancies. For this, I'm using the following equation:

Ef ~ [Et -n*(chemical Pot. Of In) – m*(chemical Pot.of N)]/(n+m)

where:

*Ef= Free energy*

*Et= Total energy (lattice energy) *

*n,m= number of atoms*

*I have a question regarding the total energy (lattice energy) calculation
for a InN with vacancy.** Would it be Et = E – n*E[In] – m*E[N] + Ev? It's
right? *

where:

*E= total energy of pure InN from wien2k*

*E[In],E[N] = energy of isolated atom *

*Ev = formation energy of the vacancy*


 Best regards,

Yocefu Hattori.
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