Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F15%3A00233698" target="_blank" >RIV/68407700:21230/15:00233698 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.92.014102" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.92.014102</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.92.014102" target="_blank" >10.1103/PhysRevB.92.014102</a>
Alternative languages
Result language
angličtina
Original language name
Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates
Original language description
Density functional theory and group-theoretical methods are used to explore the origin for ferroelectricity in cation ordered LaSrMnO4 with the Ruddlesden-Popper structure. The equilibrium phase exhibits the polar Pca21 space group where small polar displacements of d4Mn3+ coexist with antiferrodistortive octahedral rotations and Jahn-Teller distortions. We find that the octahedral rotations and Jahn-Teller distortion stabilize the polar structure and induce polar displacements through high-order anharmonic interactions among the three modes, making LaSrMnO4 a hybrid-improper ferroelectric material. The rotations result from the ionic size mismatch between A cations and Mn whereas the Jahn-Teller distortions are energetically favored owing to the coupling between the local eg orbital polarization of the two nearest-neighboring Mn cations in the two-dimensional MnO2 sheets. Our results indicate that anharmonic interactions among multiple centric modes can be activated by cation ordering
Czech name
—
Czech description
—
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
—
Result continuities
Project
<a href="/en/project/EE2.3.30.0034" target="_blank" >EE2.3.30.0034: Support of inter-sectoral mobility and quality enhancement of research teams at Czech Technical University in Prague</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
Physical Review B
ISSN
1098-0121
e-ISSN
—
Volume of the periodical
92
Issue of the periodical within the volume
1
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
1-7
UT code for WoS article
000357260900001
EID of the result in the Scopus database
2-s2.0-84937861322