QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rvgr on December 7, 2014, 19:32

Title: script for the bandgap calculation
Post by: rvgr on December 7, 2014, 19:32

i want to calculate band gap of graphene how it can possible?
send me any e.g how to edit script?

Title: Re: script for the bandgap calculation
Post by: Umberto Martinez on December 8, 2014, 09:43

Check Bandstructure in Reference Manual http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.bandstructure.html

you can also use

Code

bandstructure._indirectBandGap().inUnitsOf(eV)

or

Code

bandstructure._directBandGap().inUnitsOf(eV)

Title: Re: script for the bandgap calculation
Post by: rvgr on December 10, 2014, 08:04

thank you very much.....