Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017)
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35)
doi: 10.1039/C7TC03031B
Article
Abstract
We investigate both, experimentally and theoretically, the electrical conductivity of Mg- and Fe-doped polycrystalline Na_0.5Bi_0.5Ti_O3. Samples with up to 4% of acceptor dopants are studied by means of impedance spectroscopy, scanning electron microscopy, and X-ray diffraction, while an analytical defect chemical model is developed for describing the measured conductivities. Within the framework of defect chemistry, we demonstrate that the experimentally measured conductivities can only be reproduced, if the formation of dopant–vacancy defect complexes is considered and the phase transition from a rhombohedral to a tetragonal symmetry is taken into account, affecting the dissociation of the dopant–vacancy complex. By using migration energies from density functional theory calculations,we obtain a good agreement between the data obtained from the analytical model and the experimental results, if we assume that the association energy is strongly affected by the dopant concentration.
| Item Type: | Article |
|---|---|
| Erschienen: | 2017 |
| Creators: | Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till |
| Type of entry: | Bibliographie |
| Title: | Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates |
| Language: | English |
| Date: | 7 August 2017 |
| Journal or Publication Title: | Journal of Materials Chemistry C |
| Volume of the journal: | 5 |
| Issue Number: | 35 |
| DOI: | 10.1039/C7TC03031B |
| URL / URN: | https://doi.org/10.1039/C7TC03031B |
| Abstract: | We investigate both, experimentally and theoretically, the electrical conductivity of Mg- and Fe-doped polycrystalline Na_0.5Bi_0.5Ti_O3. Samples with up to 4% of acceptor dopants are studied by means of impedance spectroscopy, scanning electron microscopy, and X-ray diffraction, while an analytical defect chemical model is developed for describing the measured conductivities. Within the framework of defect chemistry, we demonstrate that the experimentally measured conductivities can only be reproduced, if the formation of dopant–vacancy defect complexes is considered and the phase transition from a rhombohedral to a tetragonal symmetry is taken into account, affecting the dissociation of the dopant–vacancy complex. By using migration energies from density functional theory calculations,we obtain a good agreement between the data obtained from the analytical model and the experimental results, if we assume that the association energy is strongly affected by the dopant concentration. |
| Divisions: | 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling 11 Department of Materials and Earth Sciences > Material Science > Nonmetallic-Inorganic Materials Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner 11 Department of Materials and Earth Sciences > Material Science Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) 11 Department of Materials and Earth Sciences Zentrale Einrichtungen |
| Date Deposited: | 02 Feb 2018 13:17 |
| Last Modified: | 27 Feb 2018 08:41 |
| PPN: | |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
 |
Send an inquiry |
Options (only for editors)
 |
Show editorial Details |
Drucken
Impressum