Gröting, Melanie ; Albe, Karsten (2014)
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 213
doi: 10.1016/j.jssc.2014.02.017
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We investigate the possibility of enhancing chemical order in the relaxor ferroelectric Na1/2Bi1/2TiO3 upon substitution of Na+ by other monovalent cations M+ using total energy calculations based on density functional theory. All chemically available monovalent cations M+, which are Li, Na, Ag, K, Tl, Rb and Cs, are considered and an analysis of the structurally relaxed structures in terms of symmetry-adapted distortion modes is given in order to quantify the chemically induced structural distortions. We demonstrate that the replacement of Na+ by other monovalent cations can hardly alter the tendency of chemical order with respect to Na1/2Bi1/2TiO3. Only Tl1/2Bi1/2TiO3 and Ag1/2Bi1/2TiO3 show enhanced tendency for chemical ordering. Both heavy metals behave similar to the light alkali metals in terms of structural relaxations and relative stabilities of the ordered configurations. Although a comparison of the Goldschmidt factors of components (M TiO3)− reveals for Tl a value above the upper stability limit for perovskites, the additional lone-pair effect of Tl+ stabilizes the ordered structure.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2014 |
| Autor(en): | Gröting, Melanie ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3 |
| Sprache: | Englisch |
| Publikationsjahr: | Mai 2014 |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Solid State Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 213 |
| DOI: | 10.1016/j.jssc.2014.02.017 |
| Kurzbeschreibung (Abstract): | We investigate the possibility of enhancing chemical order in the relaxor ferroelectric Na1/2Bi1/2TiO3 upon substitution of Na+ by other monovalent cations M+ using total energy calculations based on density functional theory. All chemically available monovalent cations M+, which are Li, Na, Ag, K, Tl, Rb and Cs, are considered and an analysis of the structurally relaxed structures in terms of symmetry-adapted distortion modes is given in order to quantify the chemically induced structural distortions. We demonstrate that the replacement of Na+ by other monovalent cations can hardly alter the tendency of chemical order with respect to Na1/2Bi1/2TiO3. Only Tl1/2Bi1/2TiO3 and Ag1/2Bi1/2TiO3 show enhanced tendency for chemical ordering. Both heavy metals behave similar to the light alkali metals in terms of structural relaxations and relative stabilities of the ordered configurations. Although a comparison of the Goldschmidt factors of components (M TiO3)− reveals for Tl a value above the upper stability limit for perovskites, the additional lone-pair effect of Tl+ stabilizes the ordered structure. |
| Zusätzliche Informationen: | SFB 595 C1 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung > Teilprojekt C1: Quantenmechanische Computersimulationen zur Elektronen- und Defektstruktur oxidischer Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung > C - Modellierung DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche > SFB 595: Elektrische Ermüdung 11 Fachbereich Material- und Geowissenschaften Zentrale Einrichtungen DFG-Sonderforschungsbereiche (inkl. Transregio) > Sonderforschungsbereiche DFG-Sonderforschungsbereiche (inkl. Transregio) |
| Hinterlegungsdatum: | 05 Mär 2014 10:46 |
| Letzte Änderung: | 05 Mär 2014 10:46 |
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