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02 November 2024
 
  » arxiv » cond-mat/9710088

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Dynamic Local Distortions in Ferroelectrics
H. Krakauer ; R. Yu ; C.-Z. Wang ; K. M. Rabe ; U. V. Waghmare ;
Date 9 Oct 1997
Subject Materials Science | cond-mat.mtrl-sci
AffiliationCollege of William and Mary), and K. M. Rabe, U. V. Waghmare (Yale University
AbstractMolecular-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.
Source arXiv, cond-mat/9710088
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