Author Topic: Charged vacancy in a device configuration for transmission  (Read 2531 times)

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Offline AsifShah

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Dear Admin,

How to introduce charged vacancy in a device configuration for transmission?

Offline Anders Blom

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Re: Charged vacancy in a device configuration for transmission
« Reply #1 on: October 8, 2024, 23:33 »
Whether a vacancy is charged in a device or not depends on the location of the defect level in relation to the band edges. In an atomistic first-principles simulation we don't preassume any of that, you would just enter the vacancy as is, and then look for the charge around it in the converged state of the calculation.