[Wien] Symmetry points in band structure

[Peter Blaha]

There are two solutions to the problem:

i) Do the original heusler compound in the supercell. (Change the 
substituted atom back to the original, but label it with a number (Al1 
or Si1), so that the symmetry remain low.

ii) Use fold2back, see unsupported software goodies at our home page.


Am 12.04.2018 um 16:56 schrieb Seyyed Mojtaba Alavi Sadr:
> Hi,
> 
> I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds 
> with x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent 
> compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 
> and x=0.5 from the parent compound with x=0, the supercell program was 
> used. Then the x-sgroup program chose space group Pm-3m(#221) for x=0.25 
> and P4/mmm(#123) for 0.5. Everything is ok to this stage.
> 
> Now, I want to compare the band structure of above compounds. So I need 
> to have band structure of them along a set of specific symmetry 
> directions, for example: R – gamma – X – M – gamma. So I have to choose 
> these points manually by XCrysden. But some points are not common in 
> compound with x=0, 0.25, 0.5 as there are not some points in all of 
> understudied compounds (for example: I could not find "R" point in 
> compound with x=0).
> 
> Could you please help me to solve this problem?
> 
> Thank you
> 
> 
> 
> -- 
> ------------------------------------------------------
> *Seyyed Mojtaba AlaviSadr*
> //Assistant professor of condensed matter physics /////(//Head of Basic 
> Sciences Dept.)//
> Department of Basic Sciences, Birjand University of Technology //
> //Tel.: +98 56 32391298/
> 
> 
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