Author Topic: Can QuantumATK calculates interface polarization?  (Read 1444 times)

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Offline wntjr1024

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Can QuantumATK calculates interface polarization?
« on: March 24, 2025, 12:36 »
I read the manual on polarization, but it only covers calculations for primitive cells, and I don't know if the polarization term can calculate polarization on the interface.
1st question : Is it possible to calculate polarization at the interface of a heterostructure in QuantumATK?
2nd question : How is the area for calculating polarization in QunatumATK polarization? ex) entire bulk configuration
« Last Edit: March 24, 2025, 12:39 by wntjr1024 »

Offline Anders Blom

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Re: Can QuantumATK calculates interface polarization?
« Reply #1 on: March 25, 2025, 02:25 »
It should work for a slab configuration too, and I guess even a heterostructure.
As for the normalization, the absolute value is anyway typically not so accurate or relevant, what you are looking for are changes in the polarization with e.g. stress or geometry. As long as those calculations are run on the same volume/area, the overall normalization factor cancels out when looking at the trend.

Offline wntjr1024

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Re: Can QuantumATK calculates interface polarization?
« Reply #2 on: March 25, 2025, 06:03 »
I have an additional question. When materials A and B are combined in a hetero structure, the polarization of materials A and B are different. Then, the polarization should be different in two areas, but the result is only one polarization. Then, I wonder in which area this polarization was calculated (ex. A, B, A-B).