Author Topic: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?  (Read 3380 times)

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Offline Yueyang

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The simulation result is not right.

Offline Jess Wellendorff

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

Offline Yueyang

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

Offline zh

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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.

Offline Yueyang

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OK!