How to calculate polarization of PbTiO3 (tetragonal) and PbZrO3 (rhombohedral) computationally? currently, I'm using CASTEP to calculate those value but unsuccessful
What do you want describe with the term "polarization"? I guess you should make this clear by yourself. What might happen when the cubic symmetry disappears and only one of the four- or three-fold axes remain? How much the atoms will shift and how much the lattice will (perhaps) deform? Which techniques might be able to measure these distortions, and how reliable are they? How reliable are the multiple structure descriptions in data bases?
Dear Ilham,
What goes wrong when you do this in CASTEP? I wrote that part of the functionality, so if there's a bug I'm happy to take a look.
All the best,
Phil Hasnip
(CASTEP developer)
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