Author Topic: How to extract the core level in the LCAO calculations?  (Read 168 times)

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Offline ZalmanChu

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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!

Offline mlee

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Re: How to extract the core level in the LCAO calculations?
« Reply #1 on: March 9, 2021, 16:29 »
What kind of analysis do you use? Band alignment for the 2-probe device can usually analyze using the projected local density of states. It shows the bulk and edge of band. Does the core level mean the bulk part?

Offline ZalmanChu

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Re: How to extract the core level in the LCAO calculations?
« Reply #2 on: March 10, 2021, 03:54 »
Thank you. As the band alignment derived from PBE calculation can suffer the issue of the underestimated bandgap, I want to correct it with the HSE-LCAO result. But the alignment usually needs a potential or the core level (the very deep orbitals, not the valence states).  It seems that the electrostatic potential (not the difference electrostatic potential ) can not be obtained from the two-probe devices, I wonder if the core level can be extracted.