QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jjorozco on June 2, 2016, 16:36

Title: routes of bandstructure
Post by: jjorozco on June 2, 2016, 16:36

hello.. I was reading  some papers about bandstructure and in theirs band structures  they use the letters M, Z, A, Z|X, R|M  as routers .. so does someone knows in ATK what is the meaning of that letters? i know that "G" is (gamma) in ATK but W,Y which letter correspond ? (e.g W maybe is the M in the paper) .

Title: Re: routes of bandstructure
Post by: Jess Wellendorff on June 3, 2016, 10:41

Symmetry points in the Brillouin zone are specific to each Bravais lattice type. You have 2 options if you want to see the symmetry points defined in ATK for some lattice:
1) Use the Brillouin Zone Viewer (Builder --> Bulk Tools).
2) Use the command line:

Code

lattice = FaceCenteredCubic(4*Angstrom)
lattice.symmetryPoints()
{'G': array([ 0.,  0.,  0.]),
 'K': array([ 0.375,  0.375,  0.75 ]),
 'L': array([ 0.5,  0.5,  0.5]),
 'U': array([ 0.625,  0.25 ,  0.625]),
 'W': array([ 0.5 ,  0.25,  0.75]),
 'X': array([ 0.5,  0. ,  0.5])}

Title: Re: routes of bandstructure
Post by: jjorozco on June 3, 2016, 16:22

ohh i see... thank u so much, now i got it .. u have been helpful!