QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Kim_W on August 4, 2023, 05:00

Title: polarons
Post by: Kim_W on August 4, 2023, 05:00

Can ATK calculate polarons? Such as Polarons assist oxygen vacancy migration [DOI: 10.1021/acs.chemmater.6b01548. Chem. Mater. 2016, 28, 5652−5658]. Thank you very much!
 

Title: Re: polarons
Post by: Anders Blom on August 7, 2023, 19:51

You don't really simulate the polaron, it's more an interpretation of the output results. But yes, QuantumATK can do precisely the same calculations as in the paper you mentioned, either with planewave DFT or (probably a lot faster) using LCAO basis sets.

Title: Re: polarons
Post by: Kim_W on August 10, 2023, 08:42

Thank you very much for your answer. May I ask how to achieve the hopping of electrons, or the setting of Ce3+ ion or Ce4+ ion?

Title: Re: polarons
Post by: Anders Blom on August 17, 2023, 23:47

This is all related to the analysis of the output of the calculations. You don't set out trying to simulate an ion, but an atom might end up losing its charge in the simulation