Structural study of bismuth ferrite \(BiFeO_3\) by neutron total scattering and the reverse Monte Carlo method

We report a study of the atomic structure of the multiferroic material bismuth ferrite \(BiFeO_3\) using neutron total scattering measurements coupled with analysis using the Reverse Monte Carlo method. We have examined average neighboring interatomic distances and local coordination environments, together with their fluctuations, for temperatures between 16 and 800 K (the sample decomposed at higher temperatures). There is little change in the average structure as a function of temperature, but the results show unusually large thermal motion at higher temperatures. No anomalous behavior is seen within this range, suggesting that the anomalies reported to occur below room temperature most likely arise due to effects associated with surfaces and interfaces.