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Unexpected Ground State Structures in Relaxor Ferroelectrics

Published

Author(s)

Benjamin P. Burton, Eric J. Cockayne

Abstract

Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}1⁄2B'^{5+}1⁄2)O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}1⁄2A'^{3+}1⁄2]BO3 perovskites. Predicted GS structures for Pb(Mg1/3 Nb2/3)O3 (PMN), Pb(Mg1/3Ta2/3)O3, [Na1/2Bi1/2 ]TiO3 , and [K1/2 Bi1/2]TiO3 differ from those predicted by a purely ionic model. Monte Carlo simulation of cation order-disorder phenomena in PMN predicts the transition sequence: [001]NCC' 1:1 Disordered.
Citation
Ferroelectrics
Volume
270

Keywords

cation ordering, ground states, perovskites, relaxor ferroelectrics

Citation

Burton, B. and Cockayne, E. (2002), Unexpected Ground State Structures in Relaxor Ferroelectrics, Ferroelectrics (Accessed February 21, 2024)
Created January 1, 2002, Updated February 19, 2017