Pressure-Induced Sublattice Disordering in SnO2: Invasive Selective Percolation

SnO2 powders and single crystal have been studied under high pressure using Raman spectroscopy and ab initio simulations. The pressure-induced changes are shown to drastically depend on the form of the samples. The single crystal exhibits phase transitions as reported in the literature, whereas powd...

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Bibliographic Details
Published in:Physical review letters 2018-06, Vol.120 (26), p.265702
Main Authors: Girao, Helainne T, Hermet, Patrick, Masenelli, Bruno, Haines, Julien, Mélinon, Patrice, Machon, Denis
Format: Article
Language:English
Subjects:
Cations
Crystallography
Decoupling
Density
Percolation
Phase transitions
Raman spectroscopy
Single crystals
Tin dioxide
Online Access:Get full text
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Summary:SnO2 powders and single crystal have been studied under high pressure using Raman spectroscopy and ab initio simulations. The pressure-induced changes are shown to drastically depend on the form of the samples. The single crystal exhibits phase transitions as reported in the literature, whereas powder samples show a disordering of the oxygen sublattice in the first steps of compression. This behavior is proposed to be related to the defect density, an interpretation supported by ab initio simulations. The link between the defect density and an amorphouslike Raman signal is discussed in terms of the invasive percolation of the anionic sublattice. The resistance of the cationic sublattice to the disorder propagation is discussed in terms of cation close packing. This result on SnO2 may be extended to other systems and questions a “traditional” crystallographic description based on polyhedra packing, as a decoupling between both sublattices is observed.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.120.265702