STM image simulation of spin-polarized calculation

[marci]

Dear Irene,

the behavior that you observe is obviously not apropriate.
This should not happen with metallic system. In that case the Fermi
energy
is properly determined.
For systems with a gap the energy of the highest occupied state is
used as Fermi energy.
This is not optimal for STM simulations, and it needs a fix.
Thanks for reporting the problem.

regards
Marcella

On Apr 30, 6:40 pm, "Irene H." <hwyi... at gmail.com> wrote:
> Dear All,
>
> 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
> occupied.
>
> I'm wondering if there is someway to deal with this, or it doesn't matter.
>
> Best regards,
> Irene