Hello dear researchers
I want to calculate the polarization of a deformed structure (application of a stress along the z axis) using wien2k. So how can I apply this constraint along this axis ???
You can literally just strain the material along z; i.e. you stretch the lattice constant, keeping the *fractional* coordinates of the atoms the same, and then relax the structure with the z lattice vector constrained (otherwise it will just relax back to the original, unconstrained structure).
Philip James Hasnip
Thank you sir.
I want to calculate the piezoelectric constant which is equal to delta P/delta epsilon (delta P : difference between the polarization of the deformed material and that of the undeformed material, delta e is the applied stress for example 1%). So I want to apply this stress along the z axis.
According to you, I have to calculate the polarization of the undeformed material, then decrease the parameter c by 1% and calculate again its polarization and make the above mentioned ratio????
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