Dear Dr. Ozaki I would like to calculate the surface polarization. Can it be calculated by OPENMX's Berry phase module? Please give me some advice. Thanks, NH
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Re: Surface polarization( No.1 )
Date: 2020/03/24 09:34
Name: T. Ozaki
Hi,
Do you mean by "surface polarization" the electric polarization perpendicular to the surface?
If so, you can simply refer the dipole molment along the perpendicular direction, which is calculated by the charge distribution in real space, since we have a vacuum region in the slab model.
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Surface polarization
Re: Surface polarization