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I want to dope my material by substitution, and I'm using Quantum Espresso. In previous works I found that they calculate the formation energy then plot a diagrams as the picture bellow. Normally the fermi level is represented just by one value and in the picture there are more values of fermi level in the x-axis ! Can someone show me how can I make that kind of diagrams? Thank you!

enter image description here

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    $\begingroup$ I found this video (youtube.com/watch?v=FWz7nm9qoNg) to be extremely helpful when I first started doing defect calculations. The relevant equation for the formation energy is shown around 9:00, where the formation energy contains a qE_F term. They explain a lot of the basic things and the transition level diagrams you showed are explained around 24:00. If what you want is just the software tools to make those plots conveniently, there's doped by the same group (github.com/SMTG-UCL/doped) $\endgroup$
    – CW Tan
    Commented Feb 24, 2023 at 14:00
  • $\begingroup$ @CWTan Yeah thank you. I already watched one of their videos. I want the software tools to make those plots using Quantum ESPRESSO, the ones provided by them are to use in VASP. $\endgroup$
    – Camilla
    Commented Feb 25, 2023 at 11:39
  • $\begingroup$ I see, I'm not sure if there are readily available ones made specifically for Quantum Espresso, but if you have your own Python scripts to parse Quantum Espresso outputs, I think it should be possible to send the outputs to one of the existing defect post-processing codes. For example, I think it's possible to parse the Quantum Espresso outputs with ASE for use with Spinney (spinney.readthedocs.io/en/latest/index.html). [The Spinney tutorials seem to use ASE to parse VASP outputs, but it should be possible to modify some code to parse Quantum Espresso outputs instead.] $\endgroup$
    – CW Tan
    Commented Feb 26, 2023 at 8:26
  • $\begingroup$ I gave my +1 long ago, but have you got an answer from elsewhere over the last few months? Are you still actively in need of an answer to this particular question? Please update us! Was the comment by CW Tan helpful? $\endgroup$ Commented Oct 21, 2023 at 15:48
  • $\begingroup$ @Ihavenofreetimeanymore I have written an answer here about the each of the term used in the defect formation energy expression. If this question is opened, I can add my python code here which allows generating such figures from the DFT results. $\endgroup$ Commented Mar 13 at 4:50

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