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Anharmonic lattice statics analysis of 180º and 90º ferroelectric domain walls in PbTiO_3

Yavari, A. and Ortiz, M. and Bhattacharya, K. (2007) Anharmonic lattice statics analysis of 180º and 90º ferroelectric domain walls in PbTiO_3. Philosophical Magazine, 87 (26). pp. 3997-4026. ISSN 1478-6435. https://resolver.caltech.edu/CaltechAUTHORS:20131008-142756092

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Abstract

This paper presents an anharmonic lattice statics analysis of 180 ° and 90 ° domain walls in tetragonal ferroelectric perovskites. We present all the calculations and numerical examples for the technologically important ferroelectric material PbTiO_3. We use shell potentials that are fitted to quantum mechanics calculations. Our formulation places no restrictions on the range of the interactions. This formulation of lattice statics is inhomogeneous and accounts for the variation of the force constants near defects. The discrete governing equations for perfect domain walls are reduced using symmetry conditions. We solve the linearized discrete governing equations directly using a novel method in the setting of the theory of difference equations. We calculate the fully nonlinear solutions using modified Newton–Raphson iterations.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/ 10.1080/14786430701418956DOIArticle
http://www.tandfonline.com/doi/abs/10.1080/14786430701418956PublisherArticle
ORCID:
AuthorORCID
Ortiz, M.0000-0001-5877-4824
Bhattacharya, K.0000-0003-2908-5469
Additional Information:© 2007 Taylor & Francis. Received 10 October 2005; in final form 24 April 2007. We benefited from numerous discussions with R. Cohen, A. Asthagiri, S. Akber, W. A. Goddard, T. Cagin and Q. Zhang. The financial support of the Army Research Office under MURI grant No. DAAD19-01-1-0517 is gratefully acknowledged.
Funders:
Funding AgencyGrant Number
Army Research Office (ARO)DAAD19-01-1-0517
Issue or Number:26
Record Number:CaltechAUTHORS:20131008-142756092
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20131008-142756092
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:41747
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:08 Oct 2013 21:40
Last Modified:24 Feb 2020 10:30

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