Dynamic Local Distortions in Ferroelectrics

Details Dynamic Local Distortions in Ferroelectrics Dynamic Local Distortions in Ferroelectrics

1997-10-09

arxiv.org/abs/cond-mat/9710088v1

Physics

Condensed Matter

Materials Science

4 pages, REVTeX, three eps figures

Scientific paper

Molecular-dynamics simulations of KNbO$_3$ reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branches over large regions of the Brillouin zone. The phase sequence of ferroelectric transitions is correctly reproduced, showing that the first-principles effective Hamiltonian used in the simulations captures the essential behavior of the microscopic fluctuations driving the transitions. Real space chains provide a framework for understanding both the displacive and order-disorder characteristics of these phase transitions.

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