ionic potential method

[mohsen_mahmoudi]

Hi,
1-Would you please explain the "ionic potential method" used in the following article? How did it handle compensating background charge?
2-How was the ionic potential method employed for charge doping in the study using VASP? Were specific tags in the INCAR file utilized?
3-Does the method support fractional charge injection, or is it limited to integer charges?
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Charge-governed phase manipulation of few-layer tellurium:
"Charge doping on Te atoms was realized with the ionic potential method. For electron doping, electrons were removed from a 4d core level of Te and placed into the lowest unoccupied band. For hole doping, electrons were removed from the valence band by adding a negative potential into the 4d core level of Te. This method ensured that the doped charges were located around the Te atoms. It also retained the neutrality of the whole supercell without introducing background charge, which eliminated the effects of compensating charges."

[martin.schlipf]

This paper was not written by anyone at VASP so we have no insight to offer as to how these calculations were set up. I suggest that you contact the authors of the paper and ask them. I moved this question to the From Users for Users section in case one of them visits this forum and sees your question.