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

Información del proyecto

MULTIFLEXO

Identificador del acuerdo de subvención: 724529

DOI

10.3030/724529

Proyecto cerrado

Fecha de la firma de la CE 24 Febrero 2017

Fecha de inicio 1 Abril 2017

Fecha de finalización 31 Marzo 2023

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 470 000,00

Aportación de la UE

€ 1 470 000,00

Coordinado por

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Spain

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (28)

Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles

Autores: Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Publicado en: Physical Review B, Edición 102/9, 2020, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.102.094308

Visualization of moiré superlattices

Autores: Leo J. McGilly, Alexander Kerelsky, Nathan R. Finney, Konstantin Shapovalov, En-Min Shih, Augusto Ghiotto, Yihang Zeng, Samuel L. Moore, Wenjing Wu, Yusong Bai, Kenji Watanabe, Takashi Taniguchi, Massimiliano Stengel, Lin Zhou, James Hone, Xiaoyang Zhu, Dmitri N. Basov, Cory Dean, Cyrus E. Dreyer, Abhay N. Pasupathy
Publicado en: Nature Nanotechnology, Edición 15/7, 2020, Página(s) 580-584, ISSN 1748-3387
Editor: Nature Publishing Group
DOI: 10.1038/s41565-020-0708-3

Lattice-mediated bulk flexoelectricity from first principles

Autores: Miquel Royo; Massimiliano Stengel
Publicado en: Physical Review B, 2022, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.48550/arxiv.2112.10721

Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions

Autores: Samuel Poncé, Miquel Royo, Marco Gibertini, Nicola Marzari, and Massimiliano Stengel
Publicado en: Physical Review Letters, 2023, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.130.166301

Curved Magnetism in CrI3

Autores: Alexander Edström; Danila Amoroso; Silvia Picozzi; Paolo Barone; Massimiliano Stengel
Publicado en: Physical Review Letters, 2022, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.48550/arxiv.2110.15088

Rotational $g$ factors and Lorentz forces of molecules and solids from density-functional perturbation theory

Autores: Asier Zabalo; Cyrus E. Dreyer; Massimiliano Stengel
Publicado en: Physical Review B, 2022, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.48550/arxiv.2112.11946

Mechanical Softness of Ferroelectric 180 ° Domain Walls

Autores: Christina Stefani, Louis Ponet, Konstantin Shapovalov, Peng Chen, Eric Langenberg, Darrell G. Schlom, Sergey Artyukhin, Massimiliano Stengel, Neus Domingo, Gustau Catalan
Publicado en: Physical Review X, Edición 10/4, 2020, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.10.041001

Direct and Converse Flexoelectricity in Two-Dimensional Materials.

Autores: Matteo Springolo; Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Publicado en: Physical Review Letters, 2021, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.48550/arxiv.2010.08470

Switching a Polar Metal via Strain Gradients

Autores: Asier Zabalo, Massimiliano Stengel
Publicado en: Physical Review Letters, Edición 126/12, 2021, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.126.127601

On the possibility that PbZrO3 not be antiferroelectric

Autores: Hugo Aramberri; Claudio Cazorla; Massimiliano Stengel; Jorge Íñiguez
Publicado en: npj Computational Materials, Edición 2, 2021, ISSN 2057-3960
Editor: Nature Publishing Group
DOI: 10.1038/s41524-021-00671-w

Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids

Autores: Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Publicado en: Physical Review Letters, Edición 125/13, 2020, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.125.136601

Translational covariance of flexoelectricity at ferroelectric domain walls

Autores: Oswaldo Diéguez; Massimiliano Stengel
Publicado en: Physical Review X, 2022, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.48550/arxiv.2201.12561

Long-range electrostatic contribution to electron-phonon couplings and mobilities of two-dimensional and bulk materials

Autores: Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, and Marco Gibertini
Publicado en: Physical Review B, 2023, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.107.155424

Nonadiabatic Born Effective Charges in Metals and the Drude Weight.

Autores: Cyrus E. Dreyer; Sinisa Coh; Massimiliano Stengel
Publicado en: Physical Review Letters, 2022, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.48550/arxiv.2103.04425

Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO 3

Autores: Andrea Schiaffino, Massimiliano Stengel
Publicado en: Physical Review Letters, Edición 119/13, 2017, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.119.137601

Low-Temperature Dielectric Anisotropy Driven by an Antiferroelectric Mode in SrTiO 3

Autores: Blai Casals, Andrea Schiaffino, Arianna Casiraghi, Sampo J. Hämäläinen, Diego López González, Sebastiaan van Dijken, Massimiliano Stengel, Gervasi Herranz
Publicado en: Physical Review Letters, Edición 120/21, 2018, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/PhysRevLett.120.217601

Quantum theory of mechanical deformations

Autores: Massimiliano Stengel, David Vanderbilt
Publicado en: Physical Review B, Edición 98/12, 2018, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/physrevb.98.125133

Current-density implementation for calculating flexoelectric coefficients

Autores: Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Publicado en: Physical Review B, Edición 98/7, 2018, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.98.075153

Mechanisms to enhance the capacitance beyond the classical limits in capacitors with free-electron-like electrodes

Autores: Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
Publicado en: Physical Review B, Edición 99/23, 2019, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.99.235127

First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity

Autores: Miquel Royo, Massimiliano Stengel
Publicado en: Physical Review X, Edición 9/2, 2019, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/PhysRevX.9.021050

Observation of Uncompensated Bound Charges at Improper Ferroelectric Domain Walls

Autores: Peggy Schoenherr, Konstantin Shapovalov, Jakob Schaab, Zewu Yan, Edith D. Bourret, Mario Hentschel, Massimiliano Stengel, Manfred Fiebig, Andrés Cano, Dennis Meier
Publicado en: Nano Letters, Edición 19/3, 2019, Página(s) 1659-1664, ISSN 1530-6984
Editor: American Chemical Society
DOI: 10.1021/acs.nanolett.8b04608

Metric wave approach to flexoelectricity within density functional perturbation theory

Autores: Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt, Massimiliano Stengel
Publicado en: Physical Review B, Edición 99/8, 2019, ISSN 2469-9950
Editor: American Physical Society
DOI: 10.1103/PhysRevB.99.085107

Electrostatic potential mapping at ferroelectric domain walls by low-temperature photoemission electron microscopy

Autores: 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
Publicado en: Applied Physics Letters, Edición 115/12, 2019, Página(s) 122903, ISSN 0003-6951
Editor: American Institute of Physics
DOI: 10.1063/1.5117881

ABINIT: Overview and focus on selected capabilities

Autores: Aldo H. Romero, Douglas C. Allan, Bernard Amadon, Gabriel Antonius, Thomas Applencourt, Lucas Baguet, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Fabien Bruneval, Guillaume Brunin, Damien Caliste, Michel Côté, Jules Denier, Cyrus Dreyer, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, François Jollet, Gérald Jomard,
Publicado en: The Journal of Chemical Physics, Edición 152/12, 2020, Página(s) 124102, ISSN 0021-9606
Editor: American Institute of Physics
DOI: 10.1063/1.5144261

Photoflexoelectric effect in halide perovskites

Autores: Longlong Shu, Shanming Ke, Linfeng Fei, Wenbin Huang, Zhiguo Wang, Jinhui Gong, Xiaoning Jiang, Li Wang, Fei Li, Shuijin Lei, Zhenggang Rao, Yangbo Zhou, Ren-Kui Zheng, Xi Yao, Yu Wang, Massimiliano Stengel, Gustau Catalan
Publicado en: Nature Materials, Edición 19/6, 2020, Página(s) 605-609, ISSN 1476-1122
Editor: Nature Publishing Group
DOI: 10.1038/s41563-020-0659-y

Exact Long-Range Dielectric Screening and Interatomic Force Constants in Quasi-Two-Dimensional Crystals

Autores: Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Publicado en: Physical Review X, Vol 11, Iss 4, p 041027 (2021), 2021, ISSN 2160-3308
Editor: American Physical Society
DOI: 10.1103/physrevx.11.041027

Using High Multipolar Orders to Reconstruct the Sound Velocity in Piezoelectrics from Lattice Dynamics

Autores: Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Publicado en: Physical Review Letters, Edición 125/21, 2020, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.125.217602

"Frequency Splitting of Chiral Phonons from Broken Time-Reversal Symmetry in <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML"" display=""inline""><mml:mrow><mml:msub><mml:mrow><mml:mi>CrI</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>"

Autores: John Bonini; Shang Ren; David Vanderbilt; Massimiliano Stengel; Cyrus E. Dreyer; Sinisa Coh
Publicado en: Physical Review Letters, 2023, ISSN 0031-9007
Editor: American Physical Society
DOI: 10.1103/physrevlett.130.086701