[Wien] band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear Xavier and Blaha,


thanks for your reply. Yes, a dense quantity of bands is also seen in
the primitive structure of Fe2VAl which has around 16 atoms. As Peter
Blaha suggested, back folding of bands is only the reason due to large
unit cell in the primitive case.


Now, i want to remove this back folding of bands. Because it creates
confuse when comparing the band structures while doping. Is it
possible to remove the back folding by modifying the k-path or by any
other means...? If yes, can you please help to do that...


Please, have a look into this article "PHYSICAL REVIEW B 78, 165117

(2008)". Here, i am providing a good example where the authors of
this article have worked on the same structure with doping of Nb in
place of V-atom and compare all band structures with doping effect.
Although, they made 2x2x2 super cell from the space group (225), the
bands are looks in indirect way at gamma and X point which is opposite
to my observation. Does you have any idea, what they might did to
avoid the band folding effects.


Looking forward to your valuable suggestions...


regards,

Ch. venkatesh
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