dc.contributor.author | Olsen, Gerhard Henning | |
dc.contributor.author | Selbach, Sverre Magnus | |
dc.contributor.author | Grande, Tor | |
dc.date.accessioned | 2015-10-21T07:43:10Z | |
dc.date.accessioned | 2015-12-08T15:32:33Z | |
dc.date.available | 2015-10-21T07:43:10Z | |
dc.date.available | 2015-12-08T15:32:33Z | |
dc.date.issued | 2015 | |
dc.identifier.citation | Physical Chemistry Chemical Physics - PCCP 2015 | nb_NO |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | http://hdl.handle.net/11250/2367301 | |
dc.description.abstract | 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. | nb_NO |
dc.language.iso | eng | nb_NO |
dc.publisher | Royal Society of Chemistry | nb_NO |
dc.title | On the energetics of cation ordering in tungsten-bronze-type oxides | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | en_GB |
dc.date.updated | 2015-10-21T07:43:10Z | |
dc.source.volume | 17 | nb_NO |
dc.source.journal | Physical Chemistry Chemical Physics | nb_NO |
dc.identifier.doi | 10.1039/C5CP05119C | |
dc.identifier.cristin | 1281991 | |
dc.description.localcode | This is the authors' accepted and refereed manuscript to the article. Locked until 2016-10-19 due to the copyright restrictions. | nb_NO |