[QE-users] K path of supercell

[Stefano Baroni]

This being said, I doubt that the very concept if “energy bands” makes any sense in the presence of impurities... SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

> On 28 Sep 2018, at 10:46, Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> wrote:
> 
> 
> Dear Priya
> 
> Google is a good starting point for solving general-purpose problems: Supercells fold the unit cell band structure and make it difficult to compare with undoped band structures. If you type "unfolding supercell band structure" you find a lot of interesting tutorials. This one (among many other) might be useful to you
> 
> https://www.ifm.liu.se/theomod/compphys/band-unfolding/
> 
> HTH
> Giuseppe
> 
> Priya Shrivastava <priyashrivastava16 at gmail.com> ha scritto:
> 
>> Dear all ,
>> 
>> Please bear with me ( i m newbie) .I try to dope an fcc unit cell by making
>> supercell of 1x1x2. So the symmetry of supercell becomes R3m while unit
>> cell has fm-3m symmetry so is it correct that BZ would change for my
>> supercell and i can no longer use the k path that is provided for fcc unit
>> cell.
>> 
>> if this is true what should i do because i would like to compare the band
>> structure of unitcell with supercell to see impurity effect.
>> 
>> I tried to read kittel and several other things but i couldn't come to any
>> conclusion.please help.
>> 
>> Thanks,
>> Priya
> 
> 
> 
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
> 
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