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MULTIFLEXO SIGNED

Hierarchical multiscale modeling of flexoelectricity and related materials properties from first principles

Total Cost €

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EC-Contrib. €

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Partnership

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 MULTIFLEXO project word cloud

Explore the words cloud of the MULTIFLEXO project. It provides you a very rough idea of what is the project "MULTIFLEXO" about.

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Project "MULTIFLEXO" data sheet

The following table provides information about the project.

Coordinator
AGENCIA ESTATAL CONSEJO SUPERIOR DEINVESTIGACIONES CIENTIFICAS 

Organization address
address: CALLE SERRANO 117
city: MADRID
postcode: 28006
website: http://www.csic.es

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Spain [ES]
 Total cost 1˙470˙000 €
 EC max contribution 1˙470˙000 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-COG
 Funding Scheme ERC-COG
 Starting year 2017
 Duration (year-month-day) from 2017-04-01   to  2022-03-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    AGENCIA ESTATAL CONSEJO SUPERIOR DEINVESTIGACIONES CIENTIFICAS ES (MADRID) coordinator 1˙470˙000.00

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 Project objective

Flexoelectricity, the coupling between an inhomogeneous deformation and the electrical polarization, has emerged a “hot” topic in modern materials science due to its cross-cutting relevance to many phenomena of fundamental and technological interest. Understanding the intriguing physics that governs its behaviour at the nanoscale is crucial to harnessing the potential of strain gradients in practical applications, and such a progress requires a substantial support from theory. In spite of impressive recent advances, first-principles calculations of flexoelectricity remain technically challenging at several levels: first, the breakdown of translational lattice periodicity that a strain gradient entails is problematic to treat in the context of traditional electronic-structure methods; second, the stringent length- and time-scale constraints of direct quantum-mechanical approaches limit the applicability of these methods to real problems, which often involve complex sample shapes and morphologies. This project is aimed at overcoming these obstacles from their very root, via the development of ground-breaking innovations in electronic-structure and multiscale methodologies, and at using these advances to address a number of pressing physical questions in the context of energy and information technologies. In particular, the objectives of this project are: (i) identifying the microscopic mechanisms that are most effective at delivering a strong flexoelectric response in a variety of materials; (ii) understanding how these bulk effects are modified by size, shape and boundary conditions, and how they interact with other material properties; (iii) supporting the experimental interpretation by critically assessing alternative physical interpretations of the observed effects (e.g. compositional gradients); (iv) exploring the functionalities enabled by strain gradients in complex materials systems, including 2D crystals, semiconductor nanowires and multiferroics.

 Publications

year authors and title journal last update
List of publications.
2019 Miquel Royo, Massimiliano Stengel
First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity
published pages: , ISSN: 2160-3308, DOI: 10.1103/PhysRevX.9.021050
Physical Review X 9/2 2020-01-30
2019 Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
Mechanisms to enhance the capacitance beyond the classical limits in capacitors with free-electron-like electrodes
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.99.235127
Physical Review B 99/23 2020-01-30
2019 Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt, Massimiliano Stengel
Metric wave approach to flexoelectricity within density functional perturbation theory
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.99.085107
Physical Review B 99/8 2020-01-30
2019 J. Schaab, K. Shapovalov, P. Schoenherr, J. Hackl, M. I. Khan, M. Hentschel, Z. Yan, E. Bourret, C. M. Schneider, S. Nemsák, M. Stengel, A. Cano, D. Meier
Electrostatic potential mapping at ferroelectric domain walls by low-temperature photoemission electron microscopy
published pages: 122903, ISSN: 0003-6951, DOI: 10.1063/1.5117881
Applied Physics Letters 115/12 2020-01-30
2019 Peggy Schoenherr, Konstantin Shapovalov, Jakob Schaab, Zewu Yan, Edith D. Bourret, Mario Hentschel, Massimiliano Stengel, Manfred Fiebig, Andrés Cano, Dennis Meier
Observation of Uncompensated Bound Charges at Improper Ferroelectric Domain Walls
published pages: 1659-1664, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.8b04608
Nano Letters 19/3 2020-01-30
2018 Blai Casals, Andrea Schiaffino, Arianna Casiraghi, Sampo J. Hämäläinen, Diego López González, Sebastiaan van Dijken, Massimiliano Stengel, Gervasi Herranz
Low-Temperature Dielectric Anisotropy Driven by an Antiferroelectric Mode in SrTiO 3
published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.120.217601
Physical Review Letters 120/21 2019-05-15
2017 Andrea Schiaffino, Massimiliano Stengel
Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO 3
published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.119.137601
Physical Review Letters 119/13 2019-05-15
2018 Massimiliano Stengel, David Vanderbilt
Quantum theory of mechanical deformations
published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.98.125133
Physical Review B 98/12 2019-05-15
2018 Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Current-density implementation for calculating flexoelectric coefficients
published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.98.075153
Physical Review B 98/7 2019-05-15

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