Dear all,
I am trying to obtain the band structure of graphene. to do that, I supposed
that celldim(1) =4.608737, celldm(3)=4.53666 so that c is 4.53666 *a....The
carbon atoms are chosen such that:
ATOMIC_POSITIONS crystal
C 0.000000 0.000000 0.000000 1 1 1
C 0.000000 0.000000 0.200000 1 1 1
C 0.333333 -0.33333 0.000000 1 1 1
C -0.333333 0.33333 0.200000 1 1 1
we have 4 carbon atoms in bilayer graphene and the primitive cell has a z
direction of 0.2*c= 1/5 so that the primitive cell is 3D. Since QE is a 3D
program, I thought that setting c= 4.5366 will produce an image of the
primitive cell that is 4.53666*4.608737 Bohrs away from the original one so
that no interaction happens( in the acse of which I will be modelling something
similar to graphite). I got the results whioch are satisfactory but still need
some amendments...I just want to know if this line of thought is correct and
if someone can have a look at the graph because it is not entirely correct.
Maybe I need to increase the number of points.. I am open to suggestions if
any...You will find ps file attached....
Regards
ELie moujaes
University of Nottingham
NG7 2RD
UK
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