Author Topic: no results for ldos  (Read 24701 times)

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Offline esp

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Re: no results for ldos
« Reply #30 on: March 19, 2012, 10:10 »
hmm... ok

I am attaching the LDOS plots from 2 different scripts I found on the forums here ... i am wondering if maybe by looking at them you can tell if I am doing something wrong ... they look weird ... i am trying to get this plot so i can see somewhat of a band diagram ... i have a p-i-n structure, but from the LDOS plot it looks very weird ... what do you think?

Offline Anders Blom

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Re: no results for ldos
« Reply #31 on: March 19, 2012, 11:17 »
This plot type is very delicate when it comes to the choice of colors and cut-off of the colorscale. The contours are set in the statement similar to

V = numpy.linspace(0,0.01,10)

Data outside the range will be white, but it's basically impossible to predict beforehand what the range of LDOS data will be, so the "default" in the script is just a guess, or rather a number which worked for the system at hand that time. So, some experimentation is needed here.

Offline esp

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Re: no results for ldos
« Reply #32 on: March 19, 2012, 20:32 »
Well I did add a small bit of code to find the max and min, then i set the contour plot using those values

What I meant about it being strange was that I expected a stepped band diagram from a p-i-n  device ... it doesnt look like anything to me .. i dont know what to make of it ...

thank you

Offline Anders Blom

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Re: no results for ldos
« Reply #33 on: March 19, 2012, 21:12 »
What one has to remember is that the "standard" picture of a p-n junction or similar is the average of several (very many, in fact) atoms, and what goes on microscopically (nanoscopically, we say perhaps) - not least in the interface between the different regions - is completely ignored. In ATK, conversely, we are concerned with what precisely goes on on the length-scale of individual atoms, in this picture concepts such as "the bottom of the conduction band as a function on z" is not a particularly useful concept.

Now, the LDOS plot does let you come a bit closer to this picture, and what you do see is that the conduction band is largely aligned throughout the structure, with almost all offset taking place in the valence band.

Without having any real data at hand, just the plot, I would assign the top of the valence band to the envelope of the blue peaks sticking up out of the white, and the top of the conduction band as the edge between the broad solid blue region and the next color value. I might be wrong, but tuning the parameters (in particular the max) should allow for some further insight. Also, it's a bit odd that you have zero density of states in such a large negative energy interval, did you really compute the LDOS down to -3 eV, or just -1? Seems you need to go lower.