Hello dear researchers
I want to calculate the piezoelectric properties of a solid using wien2k and castep/materials studio. Please, I need some advice on how I can calculate the properties and the necessary packages. If there is another method, please feel free to mention it.
This isn't automated in CASTEP, but you could use a finite-difference of the Berry phase polarisation in exactly the same way as you compute the elastic constants (i.e. either using Materials Studio or the CASTEP utility scripts in the academic distribution). You'd need to decide whether to keep the ions fixed (the "clamped ion"/"rigid ion" approximation) or to optimise their positions.
(I'm pretty sure there's a Pipeline Pilot workflow to do this, but I don't know whether it's also available in Materials Studio -- if it is, it would have been new in version 22, think.)
check this link
https://wien2k-algerien1970.blogspot.com/2022/03/how-to-calculate-spontaneous.html
Abdenacer Assali Doesn't VASP do it the same way? (Plus you have to pay for VASP!)
Abderrahmane Reggad
Hello Sir
Please, how to apply stress along z axis using wien2k (as it is mentioned in your example).
For example, I want to apply 1% stress along the z axis, do I need to vary the c parameter by 1% or what? And thanks in advance.
Hamza Elaamri
I recommend you to use ABINT code (open source) where you can calculate both direct and inverse constants using DFPT theorem.
docs.abinit.org
https://docs.abinit.org › tutorial › el...
Tutorial on elastic properties - abinit
Hamza Elaamri Yes, you just strain along z. Depending on what you want to do, you may wish to optimise the atomic coordinates and/or other lattice constants, or you may want to keep them fixed.
Z.A.A.R Almaghbash
tHANK YOU SIR
I installed it and now i try it
Thank you again
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