planar/microscrope charge density/potential

[caocao]

Dear all,
How can l plot the planar/microscrope  charge density/potential curve by using ATK?

[zh]

The procedure for the planar/microscope charge density/potential is the same as the calculation of work function. The scripts for the calculations of work function have been discussed many times in this forum. Please check them by searching "work function".

[caocao]

Actually, i want to plot these curves, and then calculate the schottky barriers.

[caocao]

just like this

[Anders Blom]

You have to make the plot yourself, but the basic data is easily available in ATK, via the ElectronDensity and EffectivePotential. You can extract this to a Cube file, or make the plane-averaging directly in Python with ATK, sort of like

Code: python

config = nlread("file.nc",DeviceConfiguration)[0]
density = ElectronDensity(config)
z_axis_length = density.unitCell()[2][2].inUnitsOf(Angstrom)
Nz = density.shape()[2]
# Loop over all the data and calculate the average in the xy-plane
print "Pos (Ang)\tAveraged electron density (%s)" % density.unit()
for i in range(Nz):
    print i*z_axis_length/float(Nz),"\t",numpy.average(density[:,:,i])