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QuantumATK => Scripts, Tutorials and Applications => Topic started by: gayani2025 on June 5, 2025, 05:34

Title: Question on Transport calculations with QuantumATK
Post by: gayani2025 on June 5, 2025, 05:34

Dear All,

My version is W-2024.09-SP1
I want to study spin current through a Perovskite materials
As a startup I'm doing some tutorials.
https://docs.quantumatk.com/tutorials/atk_transport_calculations/atk_transport_calculations.html#atk-transport-calculations
So the defined Calculator ATK-Slator Koster cannot be found in my menu. Can you please advise me on how to proceed with this. I want to start from the very beginning since this is the first time that I'm doing this type of a calculation.

Thanks
GN

Title: Re: Question on Transport calculations with QuantumATK
Post by: Anders Blom on June 6, 2025, 23:22

You will need to use DFT for perovskites, there are no semiempirical models that can be trusted.

Title: Re: Question on Transport calculations with QuantumATK
Post by: gayani2025 on June 7, 2025, 10:43

Thanks for the message !!!