Ferroelctric Polarization Calculation by DFPT or Berry Phase
Posted: Wed Oct 15, 2014 6:45 am
Which method is more reliable to calculate the spontaneous ferroelectric polarization:
1. One where P is estimated from Born Effective Charges (which are obtained used Density functional Perturbation theory) or the ...
2. One where P is obtained with the Berry phase method.
1. One where P is estimated from Born Effective Charges (which are obtained used Density functional Perturbation theory) or the ...
2. One where P is obtained with the Berry phase method.