QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rmbarki on April 5, 2011, 22:28

Title: how can we determine polarization?
Post by: rmbarki on April 5, 2011, 22:28

Hello,
I was checking the forum to find a way to determine the polarization of piezoelectric material but didnt find it, so is there anyone who knows how to do it.

Thanks

Raouf Mbarki

Title: Re: how can we determine polarization?
Post by: Anders Blom on April 6, 2011, 10:05

Berry phase calculations are not yet implemented in ATK, I'm afraid.

Title: Re: how can we determine polarization?
Post by: zh on April 8, 2011, 13:16

The polarization of piezoelectric materials can be calculated using other free codes such Quantum-espresso and ABINIT, in which the linear response method (or perturbation density functional theory) is implemented.  You can check the manual of these two codes.