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Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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Topic: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure? (Read 3182 times)
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Yueyang
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Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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June 17, 2016, 06:44 »
The simulation result is not right.
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Jess Wellendorff
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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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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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Yueyang
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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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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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zh
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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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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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Yueyang
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Re: Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?
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Reply #4 on:
June 17, 2016, 10:30 »
OK!
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Can DFTB in ATK_2015 calculate Spin polarized Bandstructure?