I want to dope CuI conventional unit cell using Quantum ESPRESSO.

In previous papers they used different formulas of defect formation energies,and they use supercell. So I'm confused.

What's the formula of the formation energy of a defect in my case?

  • $\begingroup$ Could you cite the paper and the different formulas you are talking about? For single-atomic-species material, let's say you have $N$ atoms in your original supercell and you found the energy to be $E_0$. Now after introducing the defect (vacancy/interstitial), you have $n$ atoms in your supercell and the energy you found to be $E_v$. Then the defect formation energy is: $=E_v - \frac{n}{N}E_0$ $\endgroup$ Mar 10 at 18:09
  • $\begingroup$ Check out the equation 1 of this paper for a more general formula for a point defect. $\endgroup$ Mar 10 at 18:10
  • $\begingroup$ @Earmen First of all I want to to the doping (Vacancy/ Substitution) using a unit cell not a supercell. Is that possible? $\endgroup$
    – Camilla
    Mar 11 at 11:36
  • $\begingroup$ The conversation continues here in the Quantum ESPRESSO chatroom. $\endgroup$ Mar 11 at 21:35


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