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Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3

Gröting, Melanie and Albe, Karsten (2014):
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, pp. 138-144, 213, ISSN 00224596,
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017],
[Article]

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.

Item Type: Article
Erschienen: 2014
Creators: Gröting, Melanie and Albe, Karsten
Title: Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3
Language: English
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.

Journal or Publication Title: Journal of Solid State Chemistry
Volume: 213
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling > Subproject C1: Quantum mechanical computer simulations for electron and defect structure of oxides
11 Department of Materials and Earth Sciences > Material Science
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue > C - Modelling
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres > CRC 595: Electrical fatigue
11 Department of Materials and Earth Sciences
Zentrale Einrichtungen
DFG-Collaborative Research Centres (incl. Transregio) > Collaborative Research Centres
DFG-Collaborative Research Centres (incl. Transregio)
Date Deposited: 05 Mar 2014 10:46
Official URL: http://dx.doi.org/10.1016/j.jssc.2014.02.017
Additional Information:

SFB 595 C1

Identification Number: doi:10.1016/j.jssc.2014.02.017
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