Finite charge density at the atomic site
Posted: Fri Oct 11, 2013 12:05 pm
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
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