QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: lknife on May 10, 2017, 21:42

Title: Is there anything wrong with my band structure calculation?
Post by: lknife on May 10, 2017, 21:42

Dear all,

Attached are the band structure of a 1-dimension WTe2 nanoribbon together with its .py script. Who can tell me if there is something wrong with the calculation? It’s totally different with other band structure figures so that I hardly have any idea how to analyze it.

Thanks very much for anybody who would like to help me!

Title: Re: Is there anything wrong with my band structure calculation?
Post by: lknife on May 11, 2017, 02:15

Maybe I have got the answer: it may result from the inappropriate Brillouin zone route. For 1D nanoribbon, one should select route from "G" to "Z"  for band structure calculation.

Did I get the right idea about it?

Title: Re: Is there anything wrong with my band structure calculation?
Post by: Anders Blom on May 11, 2017, 06:04

That is correct. You only have dispersion in the periodic direction.

Title: Re: Is there anything wrong with my band structure calculation?
Post by: lknife on May 18, 2017, 04:10

Thank you for your kind reply!