[CP2K:8672] How to calculate Fermi energy of metals?

Ari Paavo Seitsonen ari.p.s... at gmail.com
Wed Feb 8 22:15:17 UTC 2017

Dear Ashish Dabral,

  The only way _I_ know is to calculate a system with surface (well, two,
slab model) and then align the Fermi energy via the potential in the middle
of the slab - should be thick enough so that in the middle it is converged
- and the potential in the middle of the vacuum. So the value of "Fermi
energy" would be the work function. I guess that one would get the same
value if one would then take the difference of the potential in the middle
of the slab and potential in the vacuum, and then uses that after aliging
the difference between the potential and the Fermi energy in a bulk system.

  With GGA one usually gets too small values of the work function if I
remember correctly (self-interaction/asymptotics), by about 0.5-1 eV
depending on the material.



2017-02-08 17:17 GMT+01:00 ashish dabral <ashishd... at gmail.com>:

> Hi,
> I would like to know how to calculate the fermi energy of metals using
> cp2k.
> For example, Cu has a fermi energy of around 7.0eV, which can also be
> calculated using the general formula involving carrier concentration (
> https://en.wikipedia.org/wiki/Fermi_energy, the
> three dimensional case.) I would like to know how can I obtain this value
> (approximate) from the bulk metal unit cell.
> Thanks
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  Ari Paavo Seitsonen / Ari.P.S... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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