Ferroelectric-relaxor crossover in Ba(Ti1-xZrx)O3 studied using neutron total scattering measurements and reverse Monte Carlo modeling

Comprehensive structural studies on normal ferroelectric to relaxor crossover in Ba(Ti1-xZrx)O-3 (BTZ) are performed using neutron total scattering measurements analyzed by reverse Monte Carlo modeling. In BTZ solid solution, we estimated the degree of the displacement correlation between Ti ions and found that it is stronger and extends much longer for ferroelectric state than relaxor state. In addition, we present evidence that the overall off-centering behavior of Ti ion changes from directional to random displacements between ferroelectric and relaxor phases, and thus provide atomistic picture for ferroelectric-relaxor crossover with increasing Zr concentration.