Can use Berry Phase method with charged enviroment?
Posted: Thu May 25, 2006 12:15 pm
Dear Vasp Users and administrator.
I want to calculate the polarization with +5 ion which replace the
Ti(+4) in PbTiO3.
Charge neutrality is compensated by Pb vacancy but the calculated
super cell is too big. So I want to use of charged cell by change
the NELECT (so that the insulating state) and then, use the Berry phase method.
But is it possible to use Berry Phase Method with such a jullium model?
Or dose such calculated value make sence?
I want to calculate the polarization with +5 ion which replace the
Ti(+4) in PbTiO3.
Charge neutrality is compensated by Pb vacancy but the calculated
super cell is too big. So I want to use of charged cell by change
the NELECT (so that the insulating state) and then, use the Berry phase method.
But is it possible to use Berry Phase Method with such a jullium model?
Or dose such calculated value make sence?