Dear all,
The default defect_charge is 1. To my understanding, taking ZnxAl(1-x)O for example, the Al will contribute x electrons. But in ZnO, the carrier concentration is much lower than the estimation from such thinking. Therefore, the defect_charge should be much less than one. Do I understand the definition correctly?
Under such circumstance, how do we define the compensation_factor? Can we still use the default value?
Many thanks in advance.
Best ,
Rundong
The defect_charge should still be one, I think. The importance of defect_charge is that scattering off a charged defect increases with the square of the defect’s charge. I would think you should change the compensation_factor instead, to account for the number of cation vacancies or oxygen interstitials which compensate the donated electrons. But I’m not certain, because the manual mentions that donor_charge and acceptor_charge have been combined into a single defect_charge variable, which is counter-intuitive, so it seems I don’t understand exactly what AMSET is doing in the code.
Dear Steven,
Thanks for your insight. I assume the manual you mentioned is the AMSET Documentation?
Best,
Rundong
Yes, on the settings page.