Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/EE2.3.30.0034" target="_blank" >EE2.3.30.0034: Podpora zkvalitnění týmů výzkumu a vývoje a rozvoj intersektorální mobility na ČVUT v Praze</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

1098-0121

e-ISSN

—

Svazek periodika

92

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

1-7

Kód UT WoS článku

000357260900001

EID výsledku v databázi Scopus

2-s2.0-84937861322