Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 30, 2006 | Published
Journal Article Open

Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric


The authors use the PQEq force field based on quantum mechanics studies to provide a first-principles description of the 90° domain wall in barium titanate. Using periodic cells with lengths of up to 74 nm (5120 atoms), the authors find that the domain wall thickness is 21 nm in which the polarization switches over a 5 nm central layer surrounded by two transition layers each 8 nm wide. The central 5 nm layer consists of a 2 nm sublayer with overshooting polarizations and a 3 nm sublayer with reversed polarization. This structure explains the discrepancies in previous analyses, which have suggested domain walls ranging from 100 nm to 1 nm. These results should be of particular importance in developing nanoscale ferroelectric devices.

Additional Information

© 2006 American Institute of Physics (Received 30 June 2006; accepted 15 September 2006; published online 31 October 2006) This work was initiated with funding by the Army Research Office (MURI-DAAD19-01-1-0517) and by the National Science Foundation (MRSEC-CSEM-DMR0080065) and completed with funding from DARPA-PROM through the Office of Naval Research (N00014-02-1-0839). The MSC computational facilities used in these calculations were provided by grants from DURIP-ARO, DURIP-ONR, and NSF (MRI).

Attached Files

Published - ZHAapl06b.pdf


Files (289.5 kB)
Name Size Download all
289.5 kB Preview Download

Additional details

August 22, 2023
October 16, 2023