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

Project Information

MULTIFLEXO

Grant agreement ID: 724529

DOI 10.3030/724529

Project closed

EC signature date 24 February 2017

Start date 1 April 2017

End date 31 March 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 1 470 000,00

EU contribution € 1 470 000,00

Coordinated by

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Spain

Publications

Peer reviewed articles (28)

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

Author(s): Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Published in: Physical Review B, Issue 102/9, 2020, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.102.094308

Visualization of moiré superlattices

Author(s): 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
Published in: Nature Nanotechnology, Issue 15/7, 2020, Page(s) 580-584, ISSN 1748-3387
Publisher: Nature Publishing Group
DOI: 10.1038/s41565-020-0708-3

Lattice-mediated bulk flexoelectricity from first principles

Author(s): Miquel Royo; Massimiliano Stengel
Published in: Physical Review B, 2022, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.48550/arxiv.2112.10721

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

Author(s): Samuel Poncé, Miquel Royo, Marco Gibertini, Nicola Marzari, and Massimiliano Stengel
Published in: Physical Review Letters, 2023, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.130.166301

Curved Magnetism in CrI3

Author(s): Alexander Edström; Danila Amoroso; Silvia Picozzi; Paolo Barone; Massimiliano Stengel
Published in: Physical Review Letters, 2022, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.48550/arxiv.2110.15088

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

Author(s): Asier Zabalo; Cyrus E. Dreyer; Massimiliano Stengel
Published in: Physical Review B, 2022, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.48550/arxiv.2112.11946

Mechanical Softness of Ferroelectric 180 ° Domain Walls

Author(s): Christina Stefani, Louis Ponet, Konstantin Shapovalov, Peng Chen, Eric Langenberg, Darrell G. Schlom, Sergey Artyukhin, Massimiliano Stengel, Neus Domingo, Gustau Catalan
Published in: Physical Review X, Issue 10/4, 2020, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.10.041001

Direct and Converse Flexoelectricity in Two-Dimensional Materials.

Author(s): Matteo Springolo; Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Published in: Physical Review Letters, 2021, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.48550/arxiv.2010.08470

Switching a Polar Metal via Strain Gradients

Author(s): Asier Zabalo, Massimiliano Stengel
Published in: Physical Review Letters, Issue 126/12, 2021, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.126.127601

On the possibility that PbZrO3 not be antiferroelectric

Author(s): Hugo Aramberri; Claudio Cazorla; Massimiliano Stengel; Jorge Íñiguez
Published in: npj Computational Materials, Issue 2, 2021, ISSN 2057-3960
Publisher: Nature Publishing Group
DOI: 10.1038/s41524-021-00671-w

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

Author(s): Guillaume Brunin, Henrique Pereira Coutada Miranda, Matteo Giantomassi, Miquel Royo, Massimiliano Stengel, Matthieu J. Verstraete, Xavier Gonze, Gian-Marco Rignanese, Geoffroy Hautier
Published in: Physical Review Letters, Issue 125/13, 2020, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.125.136601

Translational covariance of flexoelectricity at ferroelectric domain walls

Author(s): Oswaldo Diéguez; Massimiliano Stengel
Published in: Physical Review X, 2022, ISSN 2160-3308
Publisher: 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

Author(s): Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, and Marco Gibertini
Published in: Physical Review B, 2023, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.107.155424

Nonadiabatic Born Effective Charges in Metals and the Drude Weight.

Author(s): Cyrus E. Dreyer; Sinisa Coh; Massimiliano Stengel
Published in: Physical Review Letters, 2022, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.48550/arxiv.2103.04425

Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO 3

Author(s): Andrea Schiaffino, Massimiliano Stengel
Published in: Physical Review Letters, Issue 119/13, 2017, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.119.137601

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

Author(s): Blai Casals, Andrea Schiaffino, Arianna Casiraghi, Sampo J. Hämäläinen, Diego López González, Sebastiaan van Dijken, Massimiliano Stengel, Gervasi Herranz
Published in: Physical Review Letters, Issue 120/21, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.120.217601

Quantum theory of mechanical deformations

Author(s): Massimiliano Stengel, David Vanderbilt
Published in: Physical Review B, Issue 98/12, 2018, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.98.125133

Current-density implementation for calculating flexoelectric coefficients

Author(s): Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Published in: Physical Review B, Issue 98/7, 2018, ISSN 2469-9950
Publisher: 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

Author(s): Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
Published in: Physical Review B, Issue 99/23, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.99.235127

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

Author(s): Miquel Royo, Massimiliano Stengel
Published in: Physical Review X, Issue 9/2, 2019, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/PhysRevX.9.021050

Observation of Uncompensated Bound Charges at Improper Ferroelectric Domain Walls

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

Metric wave approach to flexoelectricity within density functional perturbation theory

Author(s): Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt, Massimiliano Stengel
Published in: Physical Review B, Issue 99/8, 2019, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/PhysRevB.99.085107

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

Author(s): 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
Published in: Applied Physics Letters, Issue 115/12, 2019, Page(s) 122903, ISSN 0003-6951
Publisher: American Institute of Physics
DOI: 10.1063/1.5117881

ABINIT: Overview and focus on selected capabilities

Author(s): 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,
Published in: The Journal of Chemical Physics, Issue 152/12, 2020, Page(s) 124102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5144261

Photoflexoelectric effect in halide perovskites

Author(s): 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
Published in: Nature Materials, Issue 19/6, 2020, Page(s) 605-609, ISSN 1476-1122
Publisher: Nature Publishing Group
DOI: 10.1038/s41563-020-0659-y

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

Author(s): Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Published in: Physical Review X, Vol 11, Iss 4, p 041027 (2021), 2021, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.11.041027

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

Author(s): Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Published in: Physical Review Letters, Issue 125/21, 2020, ISSN 0031-9007
Publisher: 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>"

Author(s): John Bonini; Shang Ren; David Vanderbilt; Massimiliano Stengel; Cyrus E. Dreyer; Sinisa Coh
Published in: Physical Review Letters, 2023, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.130.086701