Dear Reader,
I am new to KWANT and trying to figure out if it is suitable for calculating transport properties of gate-defined quantum dots made out of nanowires, along the lines of the structure used in https://arxiv.org/abs/cond-mat/0609463. Now, I understand that the mailing list is not a place to ask people to do my work for me, and my question is also not for someone to do this. What I am looking for is some insights into if this is possible (and not all that difficult) with the package.
At first sight (and going through the tutorials as well as the APS March Meeting material) this does not seem straightforward; what I struggle with is how to define this type of dot in KWANT. Now, one way would of course be to built the entire 3D geometry of the system, but this will be computationally expensive, and probably also rather tricky to do in terms of defining everything, from the hexagonal wire itself to all of the gates and oxide layers and such. Some abstraction would be preferred, perhaps even reducing the dimensionality and making a 2D system, such as often done in the tutorial. Is this a good idea?
My problem is that if one does this, then I run into the problem of how to model the 'half wrap-around' type gates typically used in these devices. In the transport through barrier section of the APS March Meeting material there is a section on how to model realistic potentials, but this would not work all that well for these wrap around type gates.
On the other hand, in a way they are perhaps not so different from the QPC in that section. One could model the three gates as something like https://i.imgur.com/WZC983c.png as they do essentially form channels in the wire. Apart from if this sacrifices too much of the nanowire nature in favor of a 2DEG system, I do suppose such a system should in principle be able to be treated as a quantum dot.
I haven't been able to confirm this as I am not yet sure how one can apply a source-drain voltage in KWANT; I first thought that this would probably be related to the energy of the modes, but then again I have not been able to produce Coulomb diamonds in this way.
The question is getting rather lenghty, and also a bit unclear at this point. Perhaps I should finish up by stating it in a concise form; would you think that it is possible to simulate the transport of such a gate defined nanowire quantum dot device with KWANT, and if so, is the approach I am suggesting above a viable one, or would you go about it very differently?
Kind regards
Jonathan
<http://aka.ms/weboutlook>

dear all
I have done my project using Kwant and I have drawn a conductance-energy diagram for the system.
The question I have is how can I get the current-voltage diagram?
thanks
Leo

Dear all,
I am new to kwant. I am trying to calculate the current density for different widths of zigzag graphene nanoribbon. But I am getting strange results for widths above 22 angstroms, there is slightly back propagation of current. I want to know, is there any mistake in my code or anything else to be considered for the calculation of current density. Here i am attaching the code with current density result for width 22 and 24 angstroms. In 24 angstroms, there is back propagation of current. Please help me.
--------Code ----
import kwant
import numpy as np
from matplotlib import pyplot
import matplotlib.pyplot as plt
import numpy.linalg as npl
import scipy.sparse.linalg as sla
import os
pi=np.pi
############################################## structure ########################
Wnr=22
lnr=180
############# empty system kwant
lat=kwant.lattice.honeycomb(a=2.46,norbs=1)
a,b=lat.sublattices
########### functions for structure build
def onsite(site, voltage):
x, y = site.pos
return voltage
def rect(pos):
x,y=pos
return 0<x<=lnr and 0<y<=Wnr
################################ main structure i.e. rectangle ####################
model1 = kwant.Builder()
model1[lat.shape(rect,(1,1))] = 0
model1[lat.neighbors()] =2.64
model1.eradicate_dangling()
kwant.plot(model1)
############### functions for lead structure build ################################
def lead1_shape(pos):
x, y = pos
return 0<y <=Wnr
############first lead codes##########
sym = kwant.TranslationalSymmetry(lat.vec((-1,0))) #from the left
sym.add_site_family(lat.sublattices[0], other_vectors=[(-1, 2)])
sym.add_site_family(lat.sublattices[1], other_vectors=[(-1, 2)])
lead = kwant.Builder(sym)
lead[lat.shape(lead1_shape, (0,1))]=onsite
lead[lat.neighbors()] =2.64
#########attaching the lead to model1
model1.attach_lead(lead)
model1.attach_lead(lead.reversed()) #second lead attach in reverse manner
model1=model1.finalized()
kwant.plot(model1)
####################### calculations ############################
###functions for calculations
params = dict(voltage=0)
kwant.plotter.bands(model1.leads[1],params=params) #bandstructure of lead
def plot_conductance(sys, energies,params):
# Compute transmission as a function of energy
data = []
for energy in energies:
smatrix = kwant.smatrix(sys, energy, params=params)
data.append(smatrix.transmission(0, 1))
pyplot.figure()
pyplot.plot(energies, data)
#pyplot.xlim([-2,2])
#pyplot.ylim([0,6])
pyplot.xlabel("energy [t]")
pyplot.ylabel("conductance [e^2/h]")
pyplot.show()
return data
##########DOS KPM#################
rho = kwant.kpm.SpectralDensity(model1,params=params)
energies, densities = rho.energies, rho.densities
plt.figure()
plt.plot(energies, densities)
#####################################
#######conductance w.r.t energy##############
data=plot_conductance(model1,energies, params)
#######################
###########current density########
J_0 = kwant.operator.Current(model1)
wf = kwant.wave_function(model1,energy=1,params=params)
wfs=wf(0)
wfs_of_lead_2 = wf(1)
psi = wf(0)[0]
current = J_0(psi)
kwant.plotter.current(model1, current, colorbar=True)
################################################
please find the current density result in the link
https://drive.google.com/file/d/1j8A6yZbZwaR1yAi3gKnuZalJYTJ8FQHc/view?usp=…https://drive.google.com/file/d/155-PxKLLCtGewqQL2fuitGWPI6KCReik/view?usp=…