 Re: the question of bandgap and covalent bond ( No.1 ) |
- Date: 2016/08/12 18:24
- Name: T. Ozaki
- Hi,
> But, how to know which energy level is the lowest Ec and the highest Ev?
The band gap can be obtained from the density of states.
In general cases, it is not so easy to find the k-points giving the lowest Ec and
the highest Ev from the band dispersion, while they can be found at high symmetry
k-points in many cases. You may be able to deduce the corresponding k-points
from the eigenvalues for the k-points used for the SCF calculation in the out file.
> In OpenMX, the energy, 0 eV, is Fermi level or?
For the band dispersion and DOS, the origin of energy is the chemical potential, while
for the eigenvalues in the out file the energy is absolute.
> And, it there any output result of the covalent bond length of the simulated structure?
They are not available in the output files.
Regards,
TO
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| Re: the question of bandgap and covalent bond ( No.2 ) |
- Date: 2016/08/16 09:54
- Name: John Chen <cychen@mail.ymlab.org>
- Hello, TO:
glad to get your response. :-)
I can not catch the meaning 'The band gap can be obtained from the density of states. '
Can you explain this part in detail?
Regards,
John Chen
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| Re: the question of bandgap and covalent bond ( No.3 ) |
- Date: 2016/08/16 19:40
- Name: Artem Pulkin
- https://en.wikipedia.org/wiki/Band_gap (first picture particularly shows density of states)
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| Re: the question of bandgap and covalent bond ( No.4 ) |
- Date: 2016/08/30 17:18
- Name: John Chen <cychen@mail.ymlab.org>
- Thanks.
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the question of bandgap and covalent bond 