Dear vasp user~
Now I calculate a merged partial charge density of the valence band of the oxide.
The main orbital character of the valence band is the oxygen p orbital.
To my knowledge, there is only negligible charge density near the oxygen site due to the shape of the p orbitals, but the amount of the charge density exist significantly.
As a result, I plot the merged partial charge density of the valence band, it looks like gaussian distribution for the oxygen site.
Is there any reason?
Thank you
Finite charge density at the atomic site
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hoya84
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Finite charge density at the atomic site
Last edited by hoya84 on Fri Oct 11, 2013 12:05 pm, edited 1 time in total.
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support_vasp
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Re: Finite charge density at the atomic site
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