QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: lknife on May 16, 2017, 16:51

Title: How to set the Brillouin zone route for band calculation of a unit cell
Post by: lknife on May 16, 2017, 16:51

Dear all,

I made a bilayer hetero-structure  using the "interface" plugin and wanted to calculate its band structure. However, I did not know how to set the Brillouin zone route for such a unit cell. I used the default route for unit cell "G, Z" but the result was not correct. Attached is the .py file for this calculation. Can anybody can kindly help me?

Thanks a lot for anyone who is willing to help me!

lknife

Title: Re: How to set the Brillouin zone route for band calculation of a unit cell
Post by: Jess Wellendorff on May 17, 2017, 14:05

The Interface Builder creates a UnitCell with the following high-symmetry points in k-space:

Code

{'A': array([ 0. ,  0.5,  0.5]),
 'B': array([ 0.5,  0. ,  0.5]),
 'C': array([ 0.5,  0.5,  0. ]),
 'G': array([ 0.,  0.,  0.]),
 'L': array([ 0.5,  0.5,  0.5]),
 'X': array([ 0.5,  0. ,  0. ]),
 'Y': array([ 0. ,  0.5,  0. ]),
 'Z': array([ 0. ,  0. ,  0.5])}

Guess you could try those as your band path.

Title: Re: How to set the Brillouin zone route for band calculation of a unit cell
Post by: lknife on May 18, 2017, 04:09

Thank you very much for you kind reply!