Dear all,
I'm interested in calculating the polarization in slab along the
direction perpendicular to surfaces (z direction). I have tried by using
Born effective charge, but I want to use a different method.
The slab of SrTiO3 is SrO terminated (charge neutral) and the Ti is
off-centered by manual displacement. After calculation (keeping all
atoms frozen), the Electric dipole along z direction is obtained. Can I
use this dipole moment (m) to obtain the polarization (P) by P=m/V? If
it is right, how to choose the volume V: is V the volume of slab or the
volume of the supercell (including vacuum) ? If it is wrong, is there
other way to calculate polarization for slab?
Thanks for any help.
Best regards,
Jiawang Hong
