6533b82afe1ef96bd128b27d
RESEARCH PRODUCT
Computational studies on systems derived from barium zirconate perovskite structure
Ordejón PAntonio CammarataDario Ducasubject
perovskite computational chemistrydescription
In solid oxide protonic conductors, proton diffusion is mainly driven by phonon-assisted dynamics, for this, becoming important local distorsion studies on the lattice, in order to detail the protonic conduction mechanism hence to improve performances of the related materials. Here, the protonic conductor Y:BaZrO3 was studied by means of DFT calculations, using new tetravalent substitution models.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-01-01 |