Phase competition and effect of chemical ordering in ferroelectric relaxor PbSc0,5Nb0,5O3 from first principles
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00465878" target="_blank" >RIV/68378271:_____/16:00465878 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/01411594.2016.1201824" target="_blank" >http://dx.doi.org/10.1080/01411594.2016.1201824</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/01411594.2016.1201824" target="_blank" >10.1080/01411594.2016.1201824</a>
Alternative languages
Result language
angličtina
Original language name
Phase competition and effect of chemical ordering in ferroelectric relaxor PbSc0,5Nb0,5O3 from first principles
Original language description
We present results of first principles calculations for ferroelectric relaxor PbSc0.5Nb0.5O3. An ordered supercell with Sc and Nb atoms alternating in all directions (NaCl-like superstructure) has a ferroelectric ground state with R3 spacegroup. It is characterized by a tilt system aaa as well as different sizes of adjacent oxygen octahedra. Analysis of phonon instabilities in cubic reveals similarity with an antiferroelectric PbZrO3. This is further confirmed by the fact that possibly antiferroelectric P21/b structure of PbSc0.5Nb0.5O3 (symmetry lowered from Pbam due to Sc/Nb superstructure) is energetically very close to the ground state. The ferroelectric order is shown to be less sensitive to deviations in the B-site distribution than the antiferroelectric one.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA15-04121S" target="_blank" >GA15-04121S: Current perspectives of ferroelectric domain interfaces</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Phase Transitions
ISSN
0141-1594
e-ISSN
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Volume of the periodical
89
Issue of the periodical within the volume
7-8
Country of publishing house
GB - UNITED KINGDOM
Number of pages
8
Pages from-to
777-784
UT code for WoS article
000382772300015
EID of the result in the Scopus database
2-s2.0-84978975705