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Single‐crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn 1/3 Nb 2/3 O 3 (PZN)
Author(s) -
Woo Hyungje,
Xu Guangyong,
Chen W.,
Ye Z.G.,
Stock C.,
Gutmann M. J.,
Goossens D. J.,
Welberry T. R.
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805015918
Subject(s) - scattering , rod , monte carlo method , neutron scattering , crystal (programming language) , single crystal , crystallography , materials science , atom (system on chip) , physics , condensed matter physics , molecular physics , chemistry , optics , medicine , statistics , alternative medicine , mathematics , pathology , computer science , programming language , embedded system
Full three‐dimensional diffuse neutron scattering data have been recorded from a single crystal of Pb(Zn 1/3 Nb 2/3 )O 3 (PZN) at 300 K using the time‐of‐flight Laue technique on the SXD single‐crystal instrument at ISIS. The data show a series of diffuse rods of scattering oriented parallel to each of the six 〈1 1 0〉 crystal directions. Monte Carlo simulation has been used to demonstrate that the diffuse rods are caused by planar nanodomains oriented normal to the 〈1 1 0〉 directions. Within these domains, there are correlated displacements of the atoms away from their average site positions. In order to explain the systematic absence of some rods of scattering in the ( h k 1) data but the presence of all rods in the ( h k 0) data, it is necessary that the displacement of an O atom is of opposite sign to that of its neighbouring Pb atoms. This is explained in terms of a model based on the fact that Pb 2+ possesses a lone pair of electrons, giving the Pb ion directionality.