Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2023)
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 2016, 6 (1)
doi: 10.26083/tuprints-00018896
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Item Type: | Article |
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Type of entry: | Secondary publication |
Title: | Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3 |
Language: | English |
Date: | 11 July 2023 |
Place of Publication: | Darmstadt |
Year of primary publication: | 2016 |
Publisher: | Springer Nature |
Journal or Publication Title: | Scientific Reports |
Volume of the journal: | 6 |
Issue Number: | 1 |
Collation: | 11 Seiten |
DOI: | 10.26083/tuprints-00018896 |
Corresponding Links: | |
Origin: | Secondary publication service |
Abstract: | Lead-based relaxor ferroelectrics are key functional materials indispensable for the production of multilayer ceramic capacitors and piezoelectric transducers. Currently there are strong efforts to develop novel environmentally benign lead-free relaxor materials. The structural origins of the relaxor state and the role of composition modifications in these lead-free materials are still not well understood. In the present contribution, the solid-solution (100-x)(Bi1/2Na1/2)TiO3-xBaTiO3 (BNT-xBT), a prototypic lead-free relaxor is studied by the combination of solid-state nuclear magnetic resonance (NMR) spectroscopy, dielectric measurements and ab-initio density functional theory (DFT). For the first time it is shown that the peculiar composition dependence of the EFG distribution width (ΔQISwidth) correlates strongly to the dispersion in dielectric permittivity, a fingerprint of the relaxor state. Significant disorder is found in the local structure of BNT-xBT, as indicated by the analysis of the electric field gradient (EFG) in 23Na 3QMAS NMR spectra. Aided by DFT calculations, this disorder is attributed to a continuous unimodal distribution of octahedral tilting. These results contrast strongly to the previously proposed coexistence of two octahedral tilt systems in BNT-xBT. Based on these results, we propose that considerable octahedral tilt disorder may be a general feature of these oxides and essential for their relaxor properties. |
Identification Number: | 31739 |
Status: | Publisher's Version |
URN: | urn:nbn:de:tuda-tuprints-188967 |
Classification DDC: | 500 Science and mathematics > 530 Physics 500 Science and mathematics > 540 Chemistry |
Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Nonmetallic-Inorganic Materials 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > B - Characterisation > Subproject B9: Characterization of Structure-Property-Relationships of electrical Functional Materials with Solid State-NMR |
Date Deposited: | 11 Jul 2023 11:37 |
Last Modified: | 27 Sep 2023 10:24 |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/18896 |
PPN: | 510717675 |
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