Real-space refinement of single-crystal electron diffuse scattering and its application to Bi2Ru2O7-delta

Goodwin, A. L. and Withers, R. L. and Nguyen, H. B. (2007) Real-space refinement of single-crystal electron diffuse scattering and its application to Bi2Ru2O7-delta. Journal of Physics: Condensed Matter, 19. p. 335216. DOI https://doi.org/10.1088/0953-8984/19/33/335216

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Abstract

A real-space atomistic refinement approach to the analysis of experimental electron diffraction patterns is described. The method employs the reverse Monte Carlo algorithm to produce atomistic configurations capable of qualitatively reproducing diffuse electron scattering patterns. Its implementation in the program EDRMC is described in detail, together with a number of additional constraints/restraints that can be used to guide the refinement process. In particular, appropriate restraints ensure the individual atomic displacements introduced to model the diffuse scattering patterns are simultaneously consistent with the known average structure. The approach is then used to interpret electron diffraction patterns measured for Bi2Ru2O7−δ. The diffuse scattering patterns observed are shown to arise primarily from concerted translations of Bi atoms. These translations can be interpreted in terms of rotations of [O'Bi4 ] tetrahedra correlated along the \langle 110\rangle crystal axes and uncorrelated along orthogonal directions.

Item Type:	Article
Uncontrolled Keywords:	2007 AREP 2007 P IA54
Subjects:	03 - Mineral Sciences
Divisions:	03 - Mineral Sciences
Journal or Publication Title:	Journal of Physics: Condensed Matter
Volume:	19
Page Range:	p. 335216
Identification Number:	https://doi.org/10.1088/0953-8984/19/33/335216
Depositing User:	Sarah Humbert
Date Deposited:	16 Feb 2009 13:02
Last Modified:	23 Jul 2013 10:07
URI:	http://eprints.esc.cam.ac.uk/id/eprint/331

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