Fermi energy not in midgap
mattwa... at gmail.com
Wed Aug 2 08:33:46 UTC 2017
can you define 'slight offset'? The Fermi level is determined numerically,
so it is bound to not be precisely at the centre of the gap.
(Curiosity - should the Fermi level be precisely mid gap for a real
material, or is the result just for simple 1D bands and no degeneracy?)
On Tuesday, August 1, 2017 at 5:48:45 PM UTC+1, ashish dabral wrote:
> I have calculated PDOS for semiconducting systems. While plotting dos I
> realized that for the semiconductor,
> the fermi energy is not lying in the midgap. No spin polarization is used.
> I just take the fermi energy and
> check if the mid of CB min. and VB maximum give me the fermi
> energy(mid-gap). There is a slight offset towards
> conduction band. The system is definitely semiconducting. I can calculate
> the fermi energy by taking mid value
> from CB and VB but why is fermi energy from cp2k calculation is not
> matching? Only Gamma point is used as
> the systems are large (100-200 atoms)
> Any pointers?
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