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Offline swap700

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piezoelectric study
« 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. ?
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Offline kstokbro

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Re: piezoelectric study
« Reply #1 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.
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Offline swap700

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Re: piezoelectric study
« Reply #2 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) ?
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