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

Zhang, Qingsong and Goddard, William A., III (2006) Charge and polarization distributions at the 90° domain wall in barium titanate ferroelectric. Applied Physics Letters, 89 (18). Art. No. 182903. ISSN 0003-6951. doi:10.1063/1.2374676.

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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.

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Goddard, William A., III0000-0003-0097-5716
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).
Funding AgencyGrant Number
Army Research Office (ARO)DAAD19-01-1-0517
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Office of Naval Research (ONR)N00014-02-1-0839
Subject Keywords:barium compounds; ferroelectric materials; electric domain walls; dielectric polarisation; ab initio calculations; quantum theory; ferroelectric switching
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Issue or Number:18
Record Number:CaltechAUTHORS:ZHAapl06b
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:6260
Deposited By: Archive Administrator
Deposited On:30 Nov 2006
Last Modified:08 Nov 2021 20:32

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