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

Publikacje

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

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

Visualization of moiré superlattices

Autorzy: 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
Opublikowane w: Nature Nanotechnology, Numer 15/7, 2020, Strona(/y) 580-584, ISSN 1748-3387
Wydawca: Nature Publishing Group
DOI: 10.1038/s41565-020-0708-3

Lattice-mediated bulk flexoelectricity from first principles

Autorzy: Miquel Royo; Massimiliano Stengel
Opublikowane w: Physical Review B, 2022, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2112.10721

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

Autorzy: Samuel Poncé, Miquel Royo, Marco Gibertini, Nicola Marzari, and Massimiliano Stengel
Opublikowane w: Physical Review Letters, 2023, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/physrevlett.130.166301

Curved Magnetism in CrI3

Autorzy: Alexander Edström; Danila Amoroso; Silvia Picozzi; Paolo Barone; Massimiliano Stengel
Opublikowane w: Physical Review Letters, 2022, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2110.15088

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

Autorzy: Asier Zabalo; Cyrus E. Dreyer; Massimiliano Stengel
Opublikowane w: Physical Review B, 2022, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2112.11946

Mechanical Softness of Ferroelectric 180 ° Domain Walls

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

Direct and Converse Flexoelectricity in Two-Dimensional Materials.

Autorzy: Matteo Springolo; Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Opublikowane w: Physical Review Letters, 2021, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2010.08470

Switching a Polar Metal via Strain Gradients

Autorzy: Asier Zabalo, Massimiliano Stengel
Opublikowane w: Physical Review Letters, Numer 126/12, 2021, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/physrevlett.126.127601

On the possibility that PbZrO3 not be antiferroelectric

Autorzy: Hugo Aramberri; Claudio Cazorla; Massimiliano Stengel; Jorge Íñiguez
Opublikowane w: npj Computational Materials, Numer 2, 2021, ISSN 2057-3960
Wydawca: Nature Publishing Group
DOI: 10.1038/s41524-021-00671-w

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

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

Translational covariance of flexoelectricity at ferroelectric domain walls

Autorzy: Oswaldo Diéguez; Massimiliano Stengel
Opublikowane w: Physical Review X, 2022, ISSN 2160-3308
Wydawca: 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

Autorzy: Samuel Poncé, Miquel Royo, Massimiliano Stengel, Nicola Marzari, and Marco Gibertini
Opublikowane w: Physical Review B, 2023, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.1103/physrevb.107.155424

Nonadiabatic Born Effective Charges in Metals and the Drude Weight.

Autorzy: Cyrus E. Dreyer; Sinisa Coh; Massimiliano Stengel
Opublikowane w: Physical Review Letters, 2022, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.48550/arxiv.2103.04425

Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO 3

Autorzy: Andrea Schiaffino, Massimiliano Stengel
Opublikowane w: Physical Review Letters, Numer 119/13, 2017, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.119.137601

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

Autorzy: Blai Casals, Andrea Schiaffino, Arianna Casiraghi, Sampo J. Hämäläinen, Diego López González, Sebastiaan van Dijken, Massimiliano Stengel, Gervasi Herranz
Opublikowane w: Physical Review Letters, Numer 120/21, 2018, ISSN 0031-9007
Wydawca: American Physical Society
DOI: 10.1103/PhysRevLett.120.217601

Quantum theory of mechanical deformations

Autorzy: Massimiliano Stengel, David Vanderbilt
Opublikowane w: Physical Review B, Numer 98/12, 2018, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.1103/physrevb.98.125133

Current-density implementation for calculating flexoelectric coefficients

Autorzy: Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt
Opublikowane w: Physical Review B, Numer 98/7, 2018, ISSN 2469-9950
Wydawca: 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

Autorzy: Javier Junquera, Pablo García-Fernández, Massimiliano Stengel
Opublikowane w: Physical Review B, Numer 99/23, 2019, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.1103/PhysRevB.99.235127

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

Autorzy: Miquel Royo, Massimiliano Stengel
Opublikowane w: Physical Review X, Numer 9/2, 2019, ISSN 2160-3308
Wydawca: American Physical Society
DOI: 10.1103/PhysRevX.9.021050

Observation of Uncompensated Bound Charges at Improper Ferroelectric Domain Walls

Autorzy: Peggy Schoenherr, Konstantin Shapovalov, Jakob Schaab, Zewu Yan, Edith D. Bourret, Mario Hentschel, Massimiliano Stengel, Manfred Fiebig, Andrés Cano, Dennis Meier
Opublikowane w: Nano Letters, Numer 19/3, 2019, Strona(/y) 1659-1664, ISSN 1530-6984
Wydawca: American Chemical Society
DOI: 10.1021/acs.nanolett.8b04608

Metric wave approach to flexoelectricity within density functional perturbation theory

Autorzy: Andrea Schiaffino, Cyrus E. Dreyer, David Vanderbilt, Massimiliano Stengel
Opublikowane w: Physical Review B, Numer 99/8, 2019, ISSN 2469-9950
Wydawca: American Physical Society
DOI: 10.1103/PhysRevB.99.085107

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

Autorzy: 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
Opublikowane w: Applied Physics Letters, Numer 115/12, 2019, Strona(/y) 122903, ISSN 0003-6951
Wydawca: American Institute of Physics
DOI: 10.1063/1.5117881

ABINIT: Overview and focus on selected capabilities

Autorzy: 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,
Opublikowane w: The Journal of Chemical Physics, Numer 152/12, 2020, Strona(/y) 124102, ISSN 0021-9606
Wydawca: American Institute of Physics
DOI: 10.1063/1.5144261

Photoflexoelectric effect in halide perovskites

Autorzy: 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
Opublikowane w: Nature Materials, Numer 19/6, 2020, Strona(/y) 605-609, ISSN 1476-1122
Wydawca: Nature Publishing Group
DOI: 10.1038/s41563-020-0659-y

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

Autorzy: Miquel Royo; Massimiliano Stengel; Massimiliano Stengel
Opublikowane w: Physical Review X, Vol 11, Iss 4, p 041027 (2021), 2021, ISSN 2160-3308
Wydawca: American Physical Society
DOI: 10.1103/physrevx.11.041027

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

Autorzy: Miquel Royo, Konstanze R. Hahn, Massimiliano Stengel
Opublikowane w: Physical Review Letters, Numer 125/21, 2020, ISSN 0031-9007
Wydawca: 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>"

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

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