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

Informazioni relative al progetto

MULTIFLEXO

ID dell’accordo di sovvenzione: 724529

DOI 10.3030/724529

Progetto chiuso

Data della firma CE 24 Febbraio 2017

Data di avvio 1 Aprile 2017

Data di completamento 31 Marzo 2023

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale € 1 470 000,00

Contributo UE € 1 470 000,00

Coordinato da

AGENCIA ESTATAL CONSEJO SUPERIOR DE INVESTIGACIONES CIENTIFICAS
Spain

Pubblicazioni

Peer reviewed articles (28)

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

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

Visualization of moiré superlattices

Autori: 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
Pubblicato in: Nature Nanotechnology, Numero 15/7, 2020, Pagina/e 580-584, ISSN 1748-3387
Editore: Nature Publishing Group
DOI: 10.1038/s41565-020-0708-3

Lattice-mediated bulk flexoelectricity from first principles

Autori: Miquel Royo; Massimiliano Stengel
Pubblicato in: Physical Review B, 2022, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.48550/arxiv.2112.10721

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

Autori: Samuel Poncé, Miquel Royo, Marco Gibertini, Nicola Marzari, and Massimiliano Stengel
Pubblicato in: Physical Review Letters, 2023, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.130.166301

Curved Magnetism in CrI3

Autori: Alexander Edström; Danila Amoroso; Silvia Picozzi; Paolo Barone; Massimiliano Stengel
Pubblicato in: Physical Review Letters, 2022, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.48550/arxiv.2110.15088

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

Autori: Asier Zabalo; Cyrus E. Dreyer; Massimiliano Stengel
Pubblicato in: Physical Review B, 2022, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.48550/arxiv.2112.11946

Mechanical Softness of Ferroelectric 180 ° Domain Walls

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

Direct and Converse Flexoelectricity in Two-Dimensional Materials.

Autori: Matteo Springolo; Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Pubblicato in: Physical Review Letters, 2021, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.48550/arxiv.2010.08470

Switching a Polar Metal via Strain Gradients

Autori: Asier Zabalo, Massimiliano Stengel
Pubblicato in: Physical Review Letters, Numero 126/12, 2021, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.126.127601

On the possibility that PbZrO3 not be antiferroelectric

Autori: Hugo Aramberri; Claudio Cazorla; Massimiliano Stengel; Jorge Íñiguez
Pubblicato in: npj Computational Materials, Numero 2, 2021, ISSN 2057-3960
Editore: Nature Publishing Group
DOI: 10.1038/s41524-021-00671-w

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

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

Translational covariance of flexoelectricity at ferroelectric domain walls

Autori: Oswaldo Diéguez; Massimiliano Stengel
Pubblicato in: Physical Review X, 2022, ISSN 2160-3308
Editore: 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

Autori: Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, and Marco Gibertini
Pubblicato in: Physical Review B, 2023, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.107.155424

Nonadiabatic Born Effective Charges in Metals and the Drude Weight.

Autori: Cyrus E. Dreyer; Sinisa Coh; Massimiliano Stengel
Pubblicato in: Physical Review Letters, 2022, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.48550/arxiv.2103.04425

Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO 3

Autori: Andrea Schiaffino, Massimiliano Stengel
Pubblicato in: Physical Review Letters, Numero 119/13, 2017, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/PhysRevLett.119.137601

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

Autori: Blai Casals, Andrea Schiaffino, Arianna Casiraghi, Sampo J. Hämäläinen, Diego López González, Sebastiaan van Dijken, Massimiliano Stengel, Gervasi Herranz
Pubblicato in: Physical Review Letters, Numero 120/21, 2018, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/PhysRevLett.120.217601

Quantum theory of mechanical deformations

Autori: Massimiliano Stengel, David Vanderbilt
Pubblicato in: Physical Review B, Numero 98/12, 2018, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.98.125133

Current-density implementation for calculating flexoelectric coefficients

Autori: Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Pubblicato in: Physical Review B, Numero 98/7, 2018, ISSN 2469-9950
Editore: 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

Autori: Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
Pubblicato in: Physical Review B, Numero 99/23, 2019, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/PhysRevB.99.235127

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

Autori: Miquel Royo, Massimiliano Stengel
Pubblicato in: Physical Review X, Numero 9/2, 2019, ISSN 2160-3308
Editore: American Physical Society
DOI: 10.1103/PhysRevX.9.021050

Observation of Uncompensated Bound Charges at Improper Ferroelectric Domain Walls

Autori: Peggy Schoenherr, Konstantin Shapovalov, Jakob Schaab, Zewu Yan, Edith D. Bourret, Mario Hentschel, Massimiliano Stengel, Manfred Fiebig, Andrés Cano, Dennis Meier
Pubblicato in: Nano Letters, Numero 19/3, 2019, Pagina/e 1659-1664, ISSN 1530-6984
Editore: American Chemical Society
DOI: 10.1021/acs.nanolett.8b04608

Metric wave approach to flexoelectricity within density functional perturbation theory

Autori: Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt, Massimiliano Stengel
Pubblicato in: Physical Review B, Numero 99/8, 2019, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/PhysRevB.99.085107

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

Autori: 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
Pubblicato in: Applied Physics Letters, Numero 115/12, 2019, Pagina/e 122903, ISSN 0003-6951
Editore: American Institute of Physics
DOI: 10.1063/1.5117881

ABINIT: Overview and focus on selected capabilities

Autori: 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,
Pubblicato in: The Journal of Chemical Physics, Numero 152/12, 2020, Pagina/e 124102, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5144261

Photoflexoelectric effect in halide perovskites

Autori: 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
Pubblicato in: Nature Materials, Numero 19/6, 2020, Pagina/e 605-609, ISSN 1476-1122
Editore: Nature Publishing Group
DOI: 10.1038/s41563-020-0659-y

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

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

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

Autori: Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Pubblicato in: Physical Review Letters, Numero 125/21, 2020, ISSN 0031-9007
Editore: 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>"

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