Coupled displacive and order–disorder dynamics in LiNbO[sub 3] by molecular-dynamics simulation

Phillpot, S.R.; Gopalan, V.
March 2004
Applied Physics Letters;3/15/2004, Vol. 84 Issue 11, p1916
Academic Journal
We demonstrate that molecular-dynamics simulations can reproduce the ferroelectric behavior of LiNbO[sub 3] and the ferroelectric–paraelectric phase transition. We find that this phase transition is a two-stage process involving a displacive transition in the Nb–O cages at a temperature below the Curie temperature and an order–disorder transition in the Li–O planes at the Curie temperature itself. © 2004 American Institute of Physics.


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