QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on May 19, 2014, 14:44

Title: Band structure
Post by: GJK on May 19, 2014, 14:44

Hi all,

When I calculate the band structure of GNR should I calculate it in the unit cell configuration without repeating the units in Z axis or for the system as a whole(for example GNR with 8 repeting units)

http://www.quantumwise.com/documents/tutorials/ATK-11.8/GrapheneBloch/index.html/chap.bandstructure.html
In this tutorial(included as link) band structure is analysed with z-axis repetition=1 and optimization is also not performed.Is that ok for ZGNR or AGNR band struture analysis???

Your assistance will help me

Regards
Jananikumar

Title: Re: Band structure
Post by: Umberto Martinez on May 19, 2014, 21:08

yes, it it ok.
the structure is periodic.
you can perform an optimization before calculating the BS.