complex band structure

[Val]

how can i obtain the complex band structure of a zigzag gnr?only the normal band structure option is available

[Anders Blom]

First of all you need to use 11.2.0 (make sure to upgrade to the final release, in case you have a preview version). But otherwise it should be one of the available Analysis options, provided your ribbon is constructed as a periodic BulkConfiguration (e.g. by using the Custom Builder "Graphene Ribbon"; for a zigzag ribbon, set n=m).

The important thing to remember is that the system must have the same properties as an electrode. Apart from the obvious things (periodic, and A/B vectors perpendicular to C=Z), it must also be "long enough" in Z; what long enough means is explained in great detail here: http://quantumwise.com/publications/tutorials/mini-tutorials/99

[baizq]

Hi Anders,

Is there any full tutorial for complex bandstructure calculation?

By the way, I know how to get K-dependent transmission coefficient with ATK. However, can we calculate K-dependent DOS for a two probe system?

baizq

[leslie]

Yes, I am also wondering how to calculate complex bandstructure with ATK...

[Anders Blom]

One will be available soon.

[baizq]

Thanks. Hope it will come soon.

[Anders Blom]

I know you are waiting for this, but we've had reason to look a bit deeper into the code to understand a small issue with k-points and zone folding. It will not be a problem, once I finish the tutorial all will be clear, but it's taken a bit longer than expected due to this. Thanks for your patience!

[baizq]

Dear Anders,

Yes, it is always struggling when going deeply into theoretical area. Thanks very much for your efforts.

baizq

[kstokbro]

Regarding the k-dependent dos, this information is currently not available in the DeviceDensityOfStates module.

 

We can consider adding a functionality that allows to retrieve and save the k-dependent dos in one of the next version, however, it will require a large storage.