[Wien] Piezoelectric properties

[Peter Blaha]

No, the Berry phase approach is not implemented.

However, you may create a supercell (or better a slab) and apply an
external electric filed (zig-zag).

Am 14.04.2011 16:17, schrieb Oleg Rubel:
> Dear Wien2k users and developers,
>
> I am curious whether it is possible to extract piezoelectric properties (e.g., derivative of polarization with respect to strain) using Wien2k? It seems that there is no such a functionality documented in the UG, but maybe there some indirect ways. Ideally, it would be great to reproduce results of Saghi-Szabo et al. [PRL 80, 4321 (1998)] obtained using Berry's phase approach.
>
> Thank you in advance
> Oleg

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------