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, 2023 at 18:09
  • $\begingroup$ Check out the equation 1 of this paper for a more general formula for a point defect. $\endgroup$ Mar 10, 2023 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, 2023 at 11:36
  • $\begingroup$ The conversation continues here in the Quantum ESPRESSO chatroom. $\endgroup$ Mar 11, 2023 at 21:35
  • $\begingroup$ @AbdulMuhaymin the link that you provided is just for the Quantum ESPRESSO chatroom, but one would have to scroll up for quite a while to find the conversation. I think this is where the conversation is actually located. It looks like that conversation ended with no further questions or comments from Camilla. Is the question answered? Camilla, can you please update us with your status for this question? $\endgroup$ Oct 12, 2023 at 16:38