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Multi order-parameter coupling in naturally layered perovskite-related materials from first principles

English title Multi order-parameter coupling in naturally layered perovskite-related materials from first principles
Applicant Spaldin Nicola A.
Number 141357
Funding scheme Project funding (Div. I-III)
Research institution Professur für Materialtheorie ETH Zürich
Institution of higher education ETH Zurich - ETHZ
Main discipline Condensed Matter Physics
Start/End 01.04.2012 - 30.09.2015
Approved amount 324'432.00
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All Disciplines (2)

Discipline
Condensed Matter Physics
Material Sciences

Keywords (7)

multiferroics; magnetoelectrics; first-principles; ferroelectrics; aurivillius phases; layered perovskites; computation

Lay Summary (English)

Lead
Lay summary

In this project we are using computer simulations to search for new materials that are simultaneously magnetic and ferroelectric (ferroelectric means that the material is spontaneously charged, with positive and negative charges accumulating at opposite sides of the material). Such materials could enable new powerful "non-volatile" computer memories that can store large amounts of data without the need for a permanent power connection. In our computer simulations we are able to predict the properties of new materials before they are actually synthesized in the lab, and we can also understand how certain properties (such as e.g. multiferroism) emerge. This allows us to design novel materials with specific desirable properties in the computer, which can later be synthesized in the lab by our experimental colleagues. Within this project, we are focusing on certain classes of materials that exhibit crystal structures that consist of two alternating layers. Such structures offer many possibilities to tailor their properties by changing the chemical composition of the two building blocks, and they are therefore very promising candidates to design new functionalities.

Direct link to Lay Summary Last update: 21.02.2013

Responsible applicant and co-applicants

Employees

Publications

Publication
Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi5FeTi3O15
Birenbaum Axiel Yaël, Ederer Claude (2016), Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi5FeTi3O15, in Applied Physics Letters, 108, 082903.
Incommensurate magnetic structure, Fe/Cu chemical disorder, and magnetic interactions in the high-temperature multiferroic YBaCuFeO5
Morin M. Scaramucci A. Bartkowiak M. Pomjakushina E. Deng G. Sheptyakov D. Keller L. ... (2015), Incommensurate magnetic structure, Fe/Cu chemical disorder, and magnetic interactions in the high-temperature multiferroic YBaCuFeO5, in Physical Review B, 91, 064408.
Potentially multiferroic Aurivillius phase Bi5FeTi3O15: Cation site preference, electric polarization, and magnetic coupling from first principles
Birenbaum Axiel Yaël Ederer Claude (2014), Potentially multiferroic Aurivillius phase Bi5FeTi3O15: Cation site preference, electric polarization, and magnetic coupling from first principles, in Phys. Rev. B, 90, 214109.

Collaboration

Group / person Country
Types of collaboration
Dr. Marisa Medarde, Solid State Chemistry, PSI Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Prof. Manfred Fiebig, Multifunctional Ferroic Materials, ETH Zürich Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
Dr. Andrea Scaramucci, Solid State Chemistry, PSI, Switzerland Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
Prof. Roger Whatmore and Dr. Lynette Keeney at the Tyndall National Institute, Cork Ireland (Europe)
- in-depth/constructive exchanges on approaches, methods or results

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
Electronic Materials and Applications 2016 Talk given at a conference The Aurivillius phases as potential multiferroics: a view from first principles 20.01.2016 Orlando, FL, United States of America Ederer Claude;
Psi-k Conference Poster The Aurivillius phases as potential multiferroics: a view from first principles 06.09.2015 Donostia/San Sebastian, Spain Birenbaum Yaël Axiel; Scaramucci Andrea; Ederer Claude;
European Meeting on Ferroelectricity Talk given at a conference The Aurivillius phases as potential multiferroics: a view from first principles 28.06.2015 University of Porto, Portugal Ederer Claude;
DPG Frühjahrstagung 2015 Talk given at a conference Can the Aurivillius Phases be Multiferroic? 15.03.2015 Technical University of Berlin, Germany Birenbaum Yaël Axiel;
Fundamentals of Ferroelectrics Talk given at a conference Ab Inito Analysis of ferroelectric and magnetic properties of potentially multiferroic Aurivillius Phases 25.01.2015 Knoxville, TN, United States of America Birenbaum Yaël Axiel;
Swiss Physical Society Annual Meeting Poster Functional magnetics 30.06.2014 University of Fribourg, Switzerland Scaramucci Andrea; Aschauer Ulrich; Birenbaum Yaël Axiel;
DPG Frühjahrstagung 2014 Talk given at a conference Structure and Magnetic Coupling in YBaFeCuO5 30.03.2014 Dresden, Germany Ederer Claude; Scaramucci Andrea;
APS March Meeting 2014 Talk given at a conference Multiferroic Aurivillius Phases: the Case of Bi5FeTi3O15 by Ab Initio 02.03.2014 Denver, United States of America Ederer Claude; Birenbaum Yaël Axiel;
APS March Meeting 2014 Talk given at a conference Multiferroic Pr2Ti2O7: A candidate material to search for the electric dipole moment of the electron 02.03.2014 Denver, United States of America Spaldin Nicola A.;
X-ray & Neutron Scattering in Multiferroics Research Talk given at a conference What first principles can do for you and what you can do for first principles 14.11.2013 Teddington, Great Britain and Northern Ireland Ederer Claude;
Joint IMPRS/SFB Workshop on Nanoscience and -technology Talk given at a conference Multiferroic Aurivillius Phases: the Case of Bi5FeTi3O15 by ab-initio 30.09.2013 Halle (Saale), Germany Ederer Claude; Birenbaum Yaël Axiel; Spaldin Nicola A.;


Knowledge transfer events

Active participation

Title Type of contribution Date Place Persons involved
Science Slam Talk 14.11.2013 Zürich, Switzerland Birenbaum Yaël Axiel;
Falling Walls Lab Talk 07.11.2013 Berlin, Germany Birenbaum Yaël Axiel;


Abstract

In this project we propose a comprehensive theoretical/computational “first principles” study of the coupling between structural distortions, strain, and magnetic degrees of freedom in two families of perovskite-related compounds with naturally layered crystal structures: i) the so-called Aurivillius phases with chemical composition (Bi2 O2)2+(A m-1 BmO3m+1)2- and ii) the family of (110)-layered perovskites with composition AnBnO3n+2. We will address the question of how combinations of different structural distortions give rise to the exceptional ferroelectric properties of these systems, and explore ways to control and modify these properties both chemically (by doping) and mechanically (by applying stress/pressure). In particular, we will clarify if and how it is possible to incorporate additional magnetic properties in these materials in order to create robust multiferroic or magnetoelectric properties at room temperature. Such multifunctional properties offer great potential for many technological applications; our research will guide the optimization of these properties to enable the design of novel materials with enhanced functionalities.The materials which are the topic of this proposal fall within the broader class of functional complex oxides. Complex oxides exhibit a large variety of potentially useful properties, which arise from a delicate interplay between different structural, electronic, and magnetic degrees of freedom. The same interplay that leads to the high sensitivity to external influences such as electric and magnetic fields, stress, or temperature, also poses challenges for the precise experimental characterization of these materials. Therefore, in order to unlock the full technological potential of complex oxides, the theoretical understanding of their properties proposed here is crucial.Previous research in the field has focused largely on oxides with the perovskite structure. A recent exciting development has been the generation of artificially layered perovskites: Layering allows modification of the chemistry and dimensionality, and has been shown to enhance many of the relevant properties such as ferroelectricity, magnetic order, or metal-insulator transitions. However, it is restricted to specialist thin-film growth techniques, which are expensive and allow only small amounts of material to be generated, causing difficulties in characterization. The materials we propose here are naturally layered perovskites, consisting of a number of perovskite-like layers, separated by intervening layers of spacer atoms or another structure. Such layered materials offer all of the advantages of the artificial systems and in addition are accessible with conventional synthetic methods and in substantial quantities. The goal of this proposal is to clarify how mechanisms and trends that have been identified for perovskite systems (What causes ferroelectricity? How do different structural distortions and magnetism interact?, etc.) can be generalized to other materials systems such as these naturally layered compounds.In particular, we will address recent experimental reports of Aurivillius phase materials exhibiting multiferroic and/or magnetoelectric properties. The origin and exact nature of the observed magnetism is presently unclear, and therefore a further optimization of these properties is difficult. Here we will remedy this lack of theoretical understanding and provide a solid basis for the interpretation of existing and future experimental investigations of Aurivillius phases. Multiferroic (110)-layered systems are currently entirely unexplored; here our calculations will provide guidelines for appropriate materials for initial experimental studies, including in our own oxide single-crystal growth facility.
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