ionic potential method
Posted: Wed Mar 27, 2024 6:33 pm
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."
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?
--------------------------------------------------------------------------------------------------------------------------------------------
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."