Fingerprints of Short-Range and Long-Range Structure in BaZr1−xHfxO3 Solid Solutions: An Experimental and Theoretical Study
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Otros documentos de la autoría: Uarth Fassbender, Rafael; Strelow Lilge, Tatiane; Cava, Sergio; Andres, Juan; Da Silva, Luis F.; Mastelaro, Valmor Roberto; Longo, Elson; Moreira, Mario Lucio
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Título
Fingerprints of Short-Range and Long-Range Structure in BaZr1−xHfxO3 Solid Solutions: An Experimental and Theoretical StudyAutoría
Fecha de publicación
2015Editor
Royal Society of ChemistryISSN
1463-9076; 1463-9084Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp05448b#!divAbstractVersión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
A microwave-assisted hydrothermal method was applied to synthesize BaZr1xHfxO3, (BZHO) solid
solutions at a low temperature, 140 1C, and relatively short times, 160 min. The detailed features of the
crystal structure, ... [+]
A microwave-assisted hydrothermal method was applied to synthesize BaZr1xHfxO3, (BZHO) solid
solutions at a low temperature, 140 1C, and relatively short times, 160 min. The detailed features of the
crystal structure, at both short and long ranges, as well as the crystal chemistry doping process, are
extensively analysed. X-ray diffraction measurements and Raman spectroscopy have been used to
confirm that pure and Hf-doped BZO materials present a cubic structure. Extended X-ray absorption
fine structure (EXAFS) spectra indicate that Hf4+ ions have replaced the Zr4+ ions on the 6-fold
coordination and a subsequent change on the Ba2+ 12-fold coordination can be sensed. X-ray
absorption near-edge structure (XANES) spectroscopy measurements reveal a local symmetry breaking
process, associated to overlap of the 4d–2p and 5d–2p orbitals of Zr–O and Hf–O bonds, respectively.
Field emission scanning electron microscopy (FE-SEM) and high resolution transmission electron
microscopy (HRTEM) show the mesocrystalline nature of self-assembled BZHO nanoparticles under a
dodecahedron shape. In addition first principle calculations were performed to complement the
experimental data. The analysis of the band structures and density of states of the undoped BZO and
doped BZHO host lattice allow deep insight into the main electronic features. The theoretical results
help us to find a correlation between simulated and experimental Raman modes and allow a more
substantial interpretation of crystal structure. [-]
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Phys. Chem. Chem. Phys., 2015, 17, 11341Derechos de acceso
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