Author Topic: query regarding complex band structure  (Read 3890 times)

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Offline msg

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query regarding complex band structure
« on: March 7, 2011, 06:08 »
It is seen that the complex band structure(especially the real part of it)is plotted using dots.On zooming in,since these are in the form of dots its not easy to differentiate..is it possible to obtain the band structure as solid lines,which will be of use and has better clarity.

Also,the real part is in terms of k x (alpha)/pi;i wanted to know what the alpha term represents.coz i wanted the real part axis as 2 x pi/(lattice constant);but here its given as mentioned above.

Offline Anders Blom

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Re: query regarding complex band structure
« Reply #1 on: March 7, 2011, 16:44 »
Actually, alpha symbolically denotes the lattice constant, or rather the cell vector length in C (perhaps with a factor 2). But plotting k=2pi/a or ka/pi is really the same, it's just a numerical scaling of the axis.

As for the plot symbols, one has to understand that the dots represent the eigenvalues for each k. In order to draw lines, you would have to know (meaning, guess) which eigenvalue at one k "corresponds" to the eigenvalues at another k, which is a highly non-trivial matter. That said, the points could be a little bit bigger, I agree. In future versions of ATK it will be much easier for the user to adjust the size, shape and color of plot symbols, we are in fact working on this right now.

You can however always export the data in the plot for plotting in another program by right-clicking it and choosing "Export data...". Or, for a slightly different export format, click the "Export>Save" button in the Result Viewer.

The best way to get a "better" picture of the complex band structure is to increase the number of energy sampling points.

Note: In principle the same situation applies to band structure plots, but there one is at least partly saved by the fact that the number of bands is constant for each k, so you just start with the lowest and connect the dots. Still, this will fail, sometimes, at band crossings, unless you have a high density of k-points.

« Last Edit: March 7, 2011, 16:49 by Anders Blom »

Offline msg

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Re: query regarding complex band structure
« Reply #2 on: March 9, 2011, 06:31 »
THANK YOU FOR THE REPLY...I had one more doubt.In the complex band structure both red and black bands are obtained.what does these signify or represent?

Offline Anders Blom

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Re: query regarding complex band structure
« Reply #3 on: March 9, 2011, 09:19 »
The colors distinguish the two spin components. Black is Spin.Up and red is Spin.Down.