I am doing defect calculations using the SC-FERMI package. However, one of the inputs is the degeneracy of the charge states of each defect. I know degeneracy is the number of states with the same energy, but am unsure how to use that to determine the degeneracy of defect charge states.

I checked the literature in which SC-FERMI is used (i.e., this paper), but it does not explain how this value is obtained. Thanks!

  • $\begingroup$ I gave my +1 long ago, but just came today to check how things are going? Did you figure out the answer? Are you still working on this? Let us know! $\endgroup$ Jan 31, 2023 at 21:51

1 Answer 1


I used the method in this paper and this paper and it worked well:

To summarize:

  1. The defect degeneracy level (the total # of charge carriers created by the defect) should be determined.
  2. Combinatorics can be used to calculate the charge state degeneracy based on the charge state of the defect of interest.

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