Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method

Juan Du; Anthony E. Phillips; Donna C. Arnold; David A. Keen; Matthew G. Tucker; Martin T. Dove

doi:10.1103/PhysRevB.100.104111

Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method

Juan Du, Anthony E. Phillips, Donna C. Arnold, David A. Keen, Matthew G. Tucker, Martin T. Dove

Neutron Scattering Division

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

We report a study of the atomic structure of the multiferroic material bismuth ferrite BiFeO3 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.

Original language	English
Article number	104111
Journal	Physical Review B
Volume	100
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.100.104111
State	Published - Sep 16 2019

Funding

We are grateful to ISIS for provision of neutron beam time (Projects No. RB1610460 and No. RB1310476). J.D. is grateful to the China Scholarship Council and Queen Mary University of London for financial support. This research utilized Queen Mary's Apocrita HPC facility , supported by QMUL Research-IT and funded by EPSRC Grants No. EP/K000128/1 and No. EP/K000233/1.

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title = "Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method",

abstract = "We report a study of the atomic structure of the multiferroic material bismuth ferrite BiFeO3 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.",

author = "Juan Du and Phillips, {Anthony E.} and Arnold, {Donna C.} and Keen, {David A.} and Tucker, {Matthew G.} and Dove, {Martin T.}",

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AU - Du, Juan

AU - Phillips, Anthony E.

AU - Arnold, Donna C.

AU - Keen, David A.

AU - Tucker, Matthew G.

AU - Dove, Martin T.

PY - 2019/9/16

Y1 - 2019/9/16

N2 - We report a study of the atomic structure of the multiferroic material bismuth ferrite BiFeO3 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.

AB - We report a study of the atomic structure of the multiferroic material bismuth ferrite BiFeO3 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.

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Structural study of bismuth ferrite BiFeO3 by neutron total scattering and the reverse Monte Carlo method

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