Dear all,
I'm interested in transport properties of graphene nanoribbon under
uniaxial strain. I have read some posts here on list so i got some
direction. But i'm still a little bit confused regarding a couple things.
First, i made one unit cell of an AGNR8 then relax that using
MD.VariableCel=T in order to get the new coordinates, new lattice
vectors, stress tensor near of zero and for to fit the gap with the
outcome in these papers. Then i get a scattering region containing 7
unit cells (1 for elec + 5 for scattering region + 1 for elec ), relax
that using the same way that i made with electrodes in order to get the
new lattice vectors and the new corrdinates of the scattering region
with epsilon=0. But even i get a right value of gap on the electrodes,
the current value do not fits with the papers results. I'm wondering if
i'm doing the right way.
My second question is regarding to "apply " the stress on the
system. In practical, how can i do that on siesta/transiesta? In the
papers, and here on list, it's said that first you should get the
relaxed structure (epsilon=0) then modify the lattice vector to the
calculated value. My question is the following, should i modify the
value in "%block LatticeVectors" or should i made an new nanoribbon
using new value for the lattice constant?
I would be appreciated if could someone give me some direction on my
problem.
Thaks in advance and a happy new yer to all.
Clerisson Nascimento.
