A paper published by the Ogata Laboratory reported on the first-ever success in reproducing--by means of atomic-scale simulations--a 90°domain wall of ferroelectric phase observed in barium titanate at room temperature, and demonstrated the directional dependence exhibited by the wall's moving velocity induced by the application of an external electric field. Barium titanate has been the focus of renewed attention as a lead-free ferroelectric. Theoretical analysis of the domain wall formed inside it is the basis for improving its piezoelectric properties. Meanwhile, previous atomistic simulations failed in reproducing the 90°domain wall of barium titanate even by using the method that was successful with lead titanate, which is a lead-based ferroelectric. Using an unprecedented large-scale simulation system, the laboratory has had success in reproducing the 90°domain wall observed in barium titanate at room temperature. The achievement is expected to potentially improve the functionality of lead-free ferroelectric materials, which is desirable from the perspective of environmental protection.

Ogata Lab.

Website containing the published article：Journal of Applied Physics