[Pw_forum] Band structure calculation

[Bertrand SITAMTZE]

Dear Stephano
Thanks very much for this  IMPORTANT REMARK. Now I understand.

The Fermi level is an electronic issue, not related to the ionic conduction.

Thanks very much. 


 ******************************************
 Bertrand SITAMTZE YOUMBI
 Laboratory of Material sciences
 Department of physics
University of Yaoundé I-Cameroon
PO Box 812 Yaoundé-Cameroon
 ********************************************

--- En date de : Dim 11.10.09, Stefano de Gironcoli <degironc at sissa.it> a écrit :

De: Stefano de Gironcoli <degironc at sissa.it>
Objet: Re: [Pw_forum] Band structure calculation
À: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Dimanche 11 Octobre 2009, 14h31

An ionic conductor is a material where the charge carriers are ions NOT 
electrons...
Molten NaCl will be able to sustain an electrical current but it will 
still be an insulator from the electronic point of view..
stefano

Bertrand SITAMTZE wrote:
> Dear all,
> I calculated the bands structure of an ionic conductor with bands.x. 
> But when I plot it with plotband.x, the Fermi level is exactly at the 
> middle of the forbidden gap.
> I think as a conductor, the Fermi level should be in the conduction band.
> Has something gone wrong?
>
> Thanks for your help
>
>
>
> ******************************************
> Bertrand SITAMTZE YOUMBI
> Laboratory of Material sciences
> Department of physics
> University of Yaoundé I-Cameroon
> PO Box 812 Yaoundé-Cameroon
> ********************************************
>
>
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>
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