QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: swap700 on April 7, 2011, 10:36

Title: piezoelectric study
Post by: swap700 on April 7, 2011, 10:36

Can anyone shed some light on what possible methods are possible to study piezoelectric response of a system ( ex boron nitride NT), for example computing its piezoelectric coefficient. ?

Title: Re: piezoelectric study
Post by: kstokbro on April 7, 2011, 16:08

piezo electricity is the relation between length and electric field. Thus you might take a finite lenght carbon nanotube and imbed it in an electric field and calculate the lenght as a function of the electric field. This can be done in ATK
Some software can calculate the coefficient with pertubation theory, I think the pwscf code can do this.

Title: Re: piezoelectric study
Post by: swap700 on April 7, 2011, 18:39

Yes, but in case if I want to observe the effect of change in length ( applying strain), how do I get to computing electric field ( polarization along the axes) ?