QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Yueyang on June 17, 2016, 06:44

Title: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
Post by: Yueyang on June 17, 2016, 06:44

The simulation result is not right.

Title: Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
Post by: Jess Wellendorff on June 17, 2016, 08:21

What do you mean it is not right? What results are you comparing to or expecting?

Title: Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
Post by: Yueyang on June 17, 2016, 08:50

Hi Jess,
According to references and the DFT calculation, a band gap is expected to appear when the ZGNR is antiferromagnetic.

Title: Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
Post by: zh on June 17, 2016, 09:44

The discrepancy suggests that the basis set chosen for carbon  in your  DFTB  calculation may be not suitable for graphene nanoribbon. You need to choose other ones.

Title: Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
Post by: Yueyang on June 17, 2016, 10:30

OK!