Ferroelectric and antiferrodistortive phase transition in the multiferroic (Bi0.8Ba0.2)(Fe0.8Ti0.2)O3: A high temperature neutron powder diffraction study

Presented here are the results of Rietveld analysis of powder neutron diffraction data, which reveal that both the ferroelectric and antiferrodistortive phase transitions occur together at T similar to 925 K during heating, leading to a change in crystal structure from room temperature rhombohedral phase in the R3c space group with tilted oxygen octahedra to the high temperature paraelectric and paraelastic cubic phase in Pm (3) over barm space group. The presence of superlattice peaks due to antiphase rotation of oxygen octahedra in the rhombohedral phase until the transition to the cubic phase precludes the possibility of an intermediate R3m space group, conjectured previously on the basis of an x-ray powder diffraction study. Discontinuous change in the unit-cell volume, tilt angle, and bond lengths at the transition temperature T-C, and phase coexistence of R3c and Pm (3) over barm over 100 K range across T-C, suggest that the transition is of first order. It is argued that the R3c to Pm (3) over barm phase transition is of trigger type involving simultaneous condensation of Gamma(-)(4) and R-4(+) modes. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3606500]