Author Topic: polarons  (Read 1642 times)

0 Members and 1 Guest are viewing this topic.

Offline Kim_W

  • Heavy QuantumATK user
  • ***
  • Posts: 59
  • Country: cn
  • Reputation: 0
    • View Profile
polarons
« 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!
 

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5447
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: polarons
« Reply #1 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.

Offline Kim_W

  • Heavy QuantumATK user
  • ***
  • Posts: 59
  • Country: cn
  • Reputation: 0
    • View Profile
Re: polarons
« Reply #2 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?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5447
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: polarons
« Reply #3 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