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 <[email protected]> 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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