Atomistic modeling of diffuse scattering in cubic PbZrO3.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F15%3A00454345" target="_blank" >RIV/68378271:_____/15:00454345 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/01411594.2014.981266" target="_blank" >http://dx.doi.org/10.1080/01411594.2014.981266</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/01411594.2014.981266" target="_blank" >10.1080/01411594.2014.981266</a>
Alternative languages
Result language
angličtina
Original language name
Atomistic modeling of diffuse scattering in cubic PbZrO3.
Original language description
We present a joint theoretical and experimental study on diffuse scattering in cubic PbZrO3. A comprehensive synchrotron data-set reveals <110>-oriented diffuse streaks emanating from Bragg reflections and showing a strong intensity variation in the vicinity of selected $M$ points. The intensity distribution on the $hk1/2$ section reveals another system of weaker but much sharper $q 1/2 1/2$-type diffuse lines extended along <100> directions. These lines are slightly bent and intersect the <110>-oriented diffuse streaks a little off the $M$ points of the Brillouin zone. Molecular dynamics simulations with an ab initio derived shell model allow one to assign observed diffuse intensity to correlations coming from different atomic species. It is shown that interactions between the Pb-related modes and the octahedra tilting modes are manifested in subtle diffuse scattering features.
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/GA13-15110S" target="_blank" >GA13-15110S: High-frequency dielectric dispersion in ferroelectric perovskites: fundamental studies within advanced approaches</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
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
88
Issue of the periodical within the volume
3
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
273-282
UT code for WoS article
000350691800007
EID of the result in the Scopus database
2-s2.0-84924610708