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First Principles Based Simulations of Relaxor Ferroelectrics



Benjamin P. Burton, Eric J. Cockayne, Silvia Tinte, U Waghmare


The phenomenology of Pb(B,B$ {\prime}$)O$_{3}$, perovskite based relaxor ferroelectrics is reviewed, with emphasis on the relationship between chemical short-range order and the formation of polar nanoregions in the temperature range between the freezing temperature, $T_{f}$, and the Burns temperature, $T_$. Results are presented for first-principles based effective Hamiltonian simulations of $Pb(Sc_1⁄2 ) O_3$ (PSN), and simulations of $Pb (Mg_{1/3}Nb_{2/3} ) O_3$ (PMN), that wer done via empirical modifications of the PSN Hamiltonian. Increasing the magnitudes of local electric fields, caused {\it e.g.} by an increase in chemical disorder, broadens the dielectric peak, and reduces the ferroelectric transition temperature. Sufficiently strong local fields suppress the transition. Similar, but more dramatically glassy results are obtained by using the PSN dielectric model with a distribution of local fields that is appropriate for PMN. The results of these simulations, and reviewed experimental data, strongly support the view that within the range $T_{f} ~
Phase Transitions


$Pb (Mg_{1/3}Nb_{2/3} ) O_3$, phase transitions, polar nano-regions, PSN, relaxor ferroelectrics, short range order


Burton, B. , Cockayne, E. , Tinte, S. and Waghmare, U. (2006), First Principles Based Simulations of Relaxor Ferroelectrics, Phase Transitions, [online], (Accessed December 1, 2023)
Created January 16, 2006, Updated February 19, 2017