[Wien] FER: Fermi level position problem

[Yushan Wang]

but I find some DOS of N - 2p is above the fermi level which is
inconsistent with the semiconductor.

yushan



On Wed, 5 Nov 2003, stargmoon wrote:

> I think it is reasonable, because nitrogen is one electron less than oxygen. Thus the fermi level shift down.
>
> Best,
>
> stargmoon
>
> Yushan Wang <wys at UDel.Edu> wrote:
> Dear uers,
> for pure anatase TiO2, the fermi level is just above the valence band,
> but
> when I use a nitrogen atom to replace one oxygen atom, I find the fermi
> level down into the valence band. during my calculation for the two system
> above. nothing was changed. so who know why for the fermi level's shift?
>
> yushan
>
>
>
> On Wed, 5 Nov 2003, Peter Blaha wrote:
>
> > > I am calculating on different systems, but I have the same problem:
> > > plotting the band structure the Fermi Level is often 0.2 - 0.4 eV lower
> > > in energy (down into the Valence Band) than the expected position (after
> > > have introduced the value from .scf file into .insp file). The problem
> > > is for exemple in calculating graphite. I have done convergence in
> > > charge with 0.0001 of convergence parameter. Is it a problem of
> > > convergence? Or is it something else?
> >
> > I would not expect it to be a convergence problem.
> >
> > Either you are doing something wrong (changing XC potential, RKmax, Energy-
> > parameters, different structure or lattice parameters, wrong nr.of electrons
> > in case.in2,...)
> >
> > or you use a (crude) "shifted" k-mesh in the scf cycle (if your valence-
> > band maximum (EF) is at Gamma, but Gamma is not in the scf k-mesh, then EF
> > will be "lower" and when plotting a bandstructure including Gamma it
> > looks as if EF is inside the valence bands.
> >
> > or you use a large broadening scheme ? Use TETRA
> >
> > P.Blaha
> > --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
> > --------------------------------------------------------------------------
> >
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