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On the energetics of cation ordering in tungsten-bronze-type oxides

Olsen, Gerhard Henning; Selbach, Sverre Magnus; Grande, Tor
Journal article, Peer reviewed
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c5cp05119c.pdf (2.286Mb)
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http://hdl.handle.net/11250/2367301
Utgivelsesdato
2015
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  • Institutt for materialteknologi [1647]
  • Publikasjoner fra CRIStin - NTNU [21889]
Originalversjon
Physical Chemistry Chemical Physics - PCCP 2015   10.1039/C5CP05119C
Sammendrag
Oxides with the tetragonal tungsten bronze (TTB) structure are well-known ferroelectrics that show a

large flexibility both with respect to chemical composition and cation ordering. Two of the simplest

compounds in this family are lead metaniobate (PbNb2O6 or PN) and strontium barium niobate

(SrxBa1 xNb2O6 or SBN). While PN is a classical ferroelectric, SBN goes from ferroelectric to relaxor-like

with increasing Sr content, with a polar direction different from that in PN. The partially occupied

sublattices in both systems give the possibility for cation order–disorder phenomena, but it is not known

if or how this influences the polarization and ferroelectricity. Here, we use density functional theory (DFT)

calculations to investigate how cation and cation vacancy ordering influences the energetics of these

compounds, by comparing both the energy differences and the barriers for transition between different

cation configurations. We extend the thermodynamic model of O’Neill and Navrotsky, originally developed

for cation interchange in spinels, to describe the order–disorder phenomenology in TTB oxides. The influence

of order–disorder processes on the functional properties of PN and SBN is discussed.
Utgiver
Royal Society of Chemistry
Tidsskrift
Physical Chemistry Chemical Physics

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