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Author Topic: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?  (Read 3373 times)

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Offline Yueyang

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Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
« on: June 17, 2016, 06:44 »
The simulation result is not right.
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Offline Jess Wellendorff

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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
« Reply #1 on: June 17, 2016, 08:21 »
What do you mean it is not right? What results are you comparing to or expecting?
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Offline Yueyang

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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
« Reply #2 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.
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Offline zh

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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
« Reply #3 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.
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Offline Yueyang

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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
« Reply #4 on: June 17, 2016, 10:30 »
OK!
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