Unpublished conference/Abstract (Scientific congresses and symposiums)
Unraveling the suppression of oxygen rotations motions from ABO3 to A3B2O7 perovskites : new perspectives for room-temperature multiferroics
Zhang, Yajun; Jie, Wang; Ghosez, Philippe
2019The 11th China and Japan Symposium on Ferroelectric Materials and Their Applications
 

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Keywords :
ferroelectricity; rotations; perovskites
Abstract :
[en] Ruddlesden¿Popper (RP) A3B2O7 hold great promise for realizing strong magneto-electric multiferroics due to the trilinear coupling [1] of polar distortions with oxygen rotation motions, which are further controlling weak ferromagnetism [2,3]. Unfortunately, for a majority of Pnma ABO3 perovskites, the desired a¿a¿c+ rotation pattern combining in-phase and out-of-phase rotations, required for producing hybrid improper ferroelectricity, is reduced to a-b0c0/b-a0c0 when forming A3B2O7 structure, which makes experimental realization of multiferroic A3B2O7 RP compounds exceedingly rare [4]. The microscopic mechanism at the origin of such a suppression of oxygen rotation motions is still unclear. Here, taking recently synthesized Tb2SrFe2O7 [4] as an prototypical example, we combine first-principles calculations and Landau-type theory to highlight a strong competition between oxygen rotations and interfacial rumpling at the AO rocksalt layer interface, which is present in A3B2O7 structures and absent in ABO3 simple perovskites. This competition suppresses rotations and prevents the appearance of improper ferroelectricity. Distinct practical approaches [5] are then proposed to avoid such rumpling or enhance oxygen rotations, aiming at recovering the a¿a¿c+ rotation pattern and realizing room-temperature multiferroics. The proposed approaches are generic and also applicable to other perovskites like manganites, chromates and nickelates, which opens the door to the design of a wide variety of multiferroics.
Disciplines :
Physics
Author, co-author :
Zhang, Yajun ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Jie, Wang;  Zhejiang University > Department of Engineering Mechanics
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Unraveling the suppression of oxygen rotations motions from ABO3 to A3B2O7 perovskites : new perspectives for room-temperature multiferroics
Publication date :
23 September 2019
Event name :
The 11th China and Japan Symposium on Ferroelectric Materials and Their Applications
Event date :
from 22-09-2019 to 25-09-2019
Audience :
International
References of the abstract :
Ruddlesden¿Popper (RP) A3B2O7 hold great promise for realizing strong magneto-electric multiferroics due to the trilinear coupling [1] of polar distortions with oxygen rotation motions, which are further controlling weak ferromagnetism [2,3]. Unfortunately, for a majority of Pnma ABO3 perovskites, the desired a¿a¿c+ rotation pattern combining in-phase and out-of-phase rotations, required for producing hybrid improper ferroelectricity, is reduced to a-b0c0/b-a0c0 when forming A3B2O7 structure, which makes experimental realization of multiferroic A3B2O7 RP compounds exceedingly rare [4]. The microscopic mechanism at the origin of such a suppression of oxygen rotation motions is still unclear. Here, taking recently synthesized Tb2SrFe2O7 [4] as an prototypical example, we combine first-principles calculations and Landau-type theory to highlight a strong competition between oxygen rotations and interfacial rumpling at the AO rocksalt layer interface, which is present in A3B2O7 structures and absent in ABO3 simple perovskites. This competition suppresses rotations and prevents the appearance of improper ferroelectricity. Distinct practical approaches [5] are then proposed to avoid such rumpling or enhance oxygen rotations, aiming at recovering the a¿a¿c+ rotation pattern and realizing room-temperature multiferroics. The proposed approaches are generic and also applicable to other perovskites like manganites, chromates and nickelates, which opens the door to the design of a wide variety of multiferroics.
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