not getting band gap for my ZnO structure for O termination.
Attached INCAR,KPOINTS,POSCAR
Not getting band gap for my ZnO structure for O termination
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amit_aich
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Not getting band gap for my ZnO structure for O termination
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fabien_tran1
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Re: Not getting band gap for my ZnO structure for O termination
Hi,
you have to explain in more detail what you would like to do and what you expect from the results. You should also provide the OUTCAR file of your calculation.
you have to explain in more detail what you would like to do and what you expect from the results. You should also provide the OUTCAR file of your calculation.
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amit_aich
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Re: Not getting band gap for my ZnO structure for O termination
For Bulk ZnO structure, we got band gap for both DFT+U case.
But for (000-1) O termination not getting band gap.
For your reference attaching both article link and OUTCAR file.
https://www.sciencedirect.com/science/a ... 9719327287
https://link.springer.com/article/10.10 ... 007-9561-5
But for (000-1) O termination not getting band gap.
For your reference attaching both article link and OUTCAR file.
https://www.sciencedirect.com/science/a ... 9719327287
https://link.springer.com/article/10.10 ... 007-9561-5
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fabien_tran1
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Re: Not getting band gap for my ZnO structure for O termination
If you are trying to reproduce the band gap of 0.62 eV from Zhou and Kang for the O-terminated surface, then this can not work with your POSCAR, since there is no H atom to saturate the broken surface bonds (see Fig. 1 in Zhou and Kang).