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Published September 11, 2007 | metadata_only
Journal Article

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


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.

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.

Additional details

August 19, 2023
August 19, 2023