[QE-users] Shifting of Fermi level by applying bi-axial strain

[Paolo Giannozzi]

I am not sure I understand your problem and don't know whether the
following is relevant:
in a semiconductor, the Fermi energy may be anywhere between the top of the
valence band (plus a few time the broadening) and the bottom of the
conduction band (minus a few times the broadening). The algorithm that
locates the Fermi energy knows nothing about the middle of the gap.

Paolo

On Thu, Jul 5, 2018 at 8:17 AM, Rajneesh Chaurasiya <rajnano2012 at gmail.com>
wrote:

> Dear All,
>
> I have computed the electronic band structure under the compression and
> tensile strain. Change in the conduction band minima and valance band
> maxima are slightly shifted with strain which i have also verified from the
> WIEN2K but when i add or subtract the Fermi energy, then i observed in some
> cases, Fermi level close to conduction and some cases the Fermi energy
> close to valance band. since by applying the strain the types of
> semiconductor behavior (n type or p type) does not change. then why the
> Fermi level is shifted close to valance band maxima or conduction band
> minima. such types of behavior are not observed in the WIEN2k. why the
> Fermi level is shifted according to strain?
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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