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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/49529468
Record Status
Checked
Record Id
49529468
Title
Structural Evolution in BiNbO4
Contributors
C Yu
,
G Viola
,
D Zhang
,
Z Stroscio
,
Z Hu
,
VR Eskilla
,
S Grasso
,
RM Wilson
,
K Zhou
,
N Bonini
,
AD Fortes (STFC Rutherford Appleton Lab.)
,
I Abrahams
,
H Yan
Abstract
The sequence of transitions between different phases of BiNbO4 has been thoroughly investigated and clarified using thermal analysis, high-resolution neutron diffraction, and Raman spectroscopy. The theoretical optical phonon modes of the α-phase have been calculated. Based on thermoanalytical data supported by density functional theory (DFT) calculations, the β-phase is proposed to be metastable, while the α- and γ-phases are stable below and above 1040 °C, respectively. Accurate positional parameters for oxygen positions in the three main polymorphs (α, β, and γ) are presented and the structural relationships between these polymorphs are discussed. Even though no significant changes, only relaxation phenomena, are observed in the dielectric behavior of α-BiNbO4 below 1000 °C, evidence of two further subtle transitions at ∼350 and 600 °C is presented through careful analysis of structural parameters from variable temperature neutron diffraction measurements. Such phase variations are also evident in the phonon modes in Raman spectra and supported by changes in the thermoanalytical data. These subtle transitions may correspond to the previously proposed antiferroelectric to ferroelectric and ferroelectric to paraelectric phase transitions, respectively.
Organisation
ISIS
,
ISIS-HRPD
,
STFC
Keywords
Funding Information
STFC
, ISIS Neutron and Muon Source Beam time (RB1510218);
EPSRC
(EP/P020194/1);
CSC
;
Fundação para a Ciência e a Tecnologia
(032-88-ARH/2018);
i3N
(032-88-ARH/2018)
Related Research Object(s):
10.5286/ISIS.E.61004647
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Inorg Chem
60, no. 12 (2021): 8507-8518.
doi:10.1021/acs.inorgchem.1c00149
2021
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