QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: danial on March 25, 2017, 20:07

Title: PDDOS calculation along y direction
Post by: danial on March 25, 2017, 20:07

Dear Quantumwise developers;
 
I tried to calculate PDDOS, but the result is along Z direction, I need to investigate the alteration along Y axis of my device like the attached file.


I really appreciate you  in advance

Title: Re: PDDOS calculation along y direction
Post by: danial on March 26, 2017, 09:50

could it be possible to help me?

Title: Re: PDDOS calculation along y direction
Post by: Jess Wellendorff on March 27, 2017, 08:29

You posted this question on a Saturday night, so please don't expect qualified answers within 12 hours.

Title: Re: PDDOS calculation along y direction
Post by: Jess Wellendorff on March 27, 2017, 08:54

I expect you used the ProjectedLocalDensityOfStetes analysis, which computes the local DOS for a range of energies, and plots the average DOS for each value of the z-coordinate. But you need to plot it along y instead. You can do this by manually creating the PLDOS plot as explained in a rather old tutorial: http://quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/chap.analysis.html#sect1.analysis.lddos (http://quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/chap.analysis.html#sect1.analysis.lddos).

You first need to compute the LDOS for all energies of interest (wr.t the Fermi level).
You then need to plot the results. Note the line "avg_z = numpy.apply_over_axes(numpy.mean,lddos[:,:,:],[0,1]).flatten()", which averages over the XY plane. There you probably need to use the indices "[0,2]" instead of "[0,1]" in order to average over the XZ plane.