Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.

Topics - ZalmanChu

Pages: [1]
Hi, I'm using QATK 2020 to perform an LCAO-HSE06 calculation of Ga2O3. However, the bandgap reduced when the alpha (HF part) was increasing, which is incorrect.
the results are listed as bandgap(alpha) : 3.84 eV(0.20),  2.75 eV(0.25), 2.38 eV(0.30).
Both SG15 and PseduoDojo basis were tested, and they gave the same wrong bandgap evolution.
Please find the attached *py file for more detail.

Hello,  I am doing a band alignment calculation based on a combination of the two-probe device model and HSE.
I want to obtain the core levels in the two-probe device, and then use the core level and band edges from HSE-LCAO to align the band offset.
So my question is how to extract the core level in the two-probe device model and HSE-LCAO results?
Thank you!

Hi, I am facing an issue when dealing with NEGF surface simulations. There are many surface reconstructions for semiconductors, especially for III-V, how to determine the ghost atoms?

For example, GaN 0001 surface has a stable configuration that a Ga atom absorbed at the ideal  surface. If we followed the tutorial, the outmost Ga atom should be set as ghost atom, however, this seems to be completely unphysical, as the the adatom is part of surface reconstruction. 

Thank you for the response! 

Pages: [1]