[Pw_forum] How to calculate piezoelectric constants

[stefano de gironcoli]

It used to be coded as post processing of the Phonon code but not any more.
It should be possible to compute the change in macroscopic polarization 
induced by a deformation by the Berry phase approach.
Or calculate the stress induced by a finite electric field [see e.g. 
Umari, Pasquarello PRL 89, 157602 (2002)]

stefano


On 07/07/2015 15:42, Mojtaba Mirseraji wrote:
> Dear ESPRESSO users and developers
>
> I want to know how to calculate piezoelectric constants (d33, d31, d15, ...) !
> Do you have any good paper that explain them step by step and easily?
>
> Regards
>
> Mojtaba Mirseraji
> Ph.D. Candidate
> Physics Department
> Arak Univ.
> I.R.IRAN
>
> On 6/23/15, Mojtaba Mirseraji <quantum.pwscf at gmail.com> wrote:
>> Dear ESPRESSO users and developers
>>
>> I want to know how to calculate piezoelectric constants (d33, d31, d15, ...)
>> !
>> Do you have any good paper that explain them step by step and easily?
>>
>> Regards
>>
>> Mojtaba Mirseraji
>> Ph.D. Candidate
>> Physics Department
>> Arak Univ.
>> I.R.IRAN
>>
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