Structure and negative thermal expansion in the PbTiO3–BiFeO3 system

The structures of (1−x)PbTiO3–xBiFeO3 (x=0.3 and 0.6) were investigated by means of the neutron powder diffraction. A splitting shift between Fe and Ti atoms was found along the c axis in 0.7PbTiO3–0.3BiFeO3; however, this splitting does not appear in 0.4PbTiO3–0.6BiFeO3. The tetragonal phase of PbTiO3–BiFeO3 exhibits a large spontaneous polarization. The negative thermal expansion of PbTiO3 is significantly enhanced in a wide temperature range by the BiFeO3 substitution. The average bulk thermal expansion coefficient of 0.4PbTiO3–0.6BiFeO3 is a¯v=−3.92×10−5°C−1, which is much strong in the known negative thermal expansion oxides.