Dear all,
We all know that it is easy to realize the energy-resolved transmission
spectrum using Kwant. I am looking for the method to realize kpoint-resolved
transmission spectrum using Kwant, like the output of non-equilibrium Greens
function - density functional theory (NEGF-DFT) in the following link :
https://www.researchgate.net/figure/shows-that-the-features-of-k-resolved-transmission-are-different-from-those-of-the_fig4_326818698
I note that we can use “params” to use the selected kpoint in
'kwant_model.hamiltonian_submatrix'. Take Gamma (0, 0, 0) as an example :
Input :
kwant_model.hamiltonian_submatrix(params={'k_x': 0, 'k_y': 0, 'k_z': 0})
Output : (the hamiltonian at Gamma kpoint)
array([[-0.91848142+0.j , -3.13863545+0.05174286j,
0.01464058-0.12995645j, 5.49753359+1.2518773j ],
[-3.13863545-0.05174286j, -0.91858637+0.j,
-5.63827375-0.00282617j, 0.01464063-0.1299569j ],
[ 0.01464058+0.12995645j, -5.63827375+0.00282617j, -0.91851442+0.j
, -3.13862945+0.05174286j],
[ 5.49753359-1.2518773j , 0.01464063+0.1299569j ,
-3.13862945-0.05174286j, -0.91857308+0.j ]])
Then after diagonalization we can get eigenvalues at Gamma point and k-resolved
band.
I wonder if we can use this method to get k-resolved transmission spectrum. I
tried the following instruction :
kwant.smatrix(kwant_model, params={'k_x': 0, 'k_y': 0, 'k_z': 0})
However, it does not work, i.e., the output does not vary with different kpoint
(I am sure it should vary in physics). So here is the question: how to (maybe
use ‘params’ in SMatrix) study transport at different kpoint using Kwant?
Any suggestions will be greatly appreciated, thanks a lot!
Sincerely,
Jiaqi
