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

ashish dabral ashishd... at gmail.com
Wed Feb 8 23:15:53 UTC 2017

Hi Matt,

Yes, indeed I am looking for the chemical potential/ fermi energy (at 0K or 
otherwise, assuming it doesn't change much with temperature).
I need to find the the highest occupied states with respect to the bottom 
of conduction band for the metal. I would like to align semiconductors wrt
to the fermi energy to evaluate metal-semiconductor junction properties.


On Wednesday, 8 February 2017 23:59:58 UTC+1, Matt W wrote:
> Hi,
> the OP might need to be a bit careful with the definition of the fermi 
> energy and explain what they are after. I think there are different 
> conventions around.
> I think the free-electron models he referred to, and that 7 eV for copper 
> number, measure the chemical potential / fermi energy relative to the 
> bottom of the band. So it corresponds to something like the energy from the 
> lowest 4s copper states up to the highest occupied states. What you would 
> use it for, I am not quite sure.
> So I think it is not the same thing as a physical measure relative to the 
> vacuum, i.e. work function.
> Matt
> On Wednesday, February 8, 2017 at 10:15:19 PM UTC, Ari Paavo Seitsonen 
> wrote:
>> 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.
>>     Greetings,
>>        apsi
>> 2017-02-08 17:17 GMT+01:00 ashish dabral <ashis... 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... 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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