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 <[email protected]> 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
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
