STM image simulation of spin-polarized calculation
hwyi... at gmail.com
Mon Apr 30 16:40:38 UTC 2012
While I'm working the STM image simulation of some spin-polarized systems,
I notice that the Fermi energy is always the highest occupied state
eigenvalue of the beta spin. If, for instance, I have a charged surface
(semi-conductor with a band gap of ~3eV as neutral) with one excess
electron in the gap on the alpha spin having an eigenvalue of E1, and the
highest occupied state of the beta spin is still at the valence band top
with an eigenvalue of E2 (E1 > E2). The program would however take E2,
rather than E1 as the Fermi energy, which means if I'm calculating the
empty state STM image, I will have to include the gap state, which is
I'm wondering if there is someway to deal with this, or it doesn't matter.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user