Publications associées à Dynamic flexoelectric effect in perovskites from first-principles calculations

Wandering principal optical axes in van der Waals triclinic materials

Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...

Nature Portfolio2024

Visualizing Chiral Interactions in Carbohydrates Adsorbed on Au(111) by High-Resolution STM Imaging

Klaus Kern, Stephan Rauschenbach, Uta Schlickum

Carbohydrates are the most abundant organic material on Earth and the structural "material of choice" in many living systems. Nevertheless, design and engineering of synthetic carbohydrate materials presently lag behind that for protein and nucleic acids. ...

Wiley-VCH Verlag GmbH2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Ultrafast Resonant Interatomic Coulombic Decay Induced by Quantum Fluid Dynamics

Marcel Drabbels, Daniela Rupp, Andrew Daniel Bonnar Clark, Verónica Oliver Álvarez de Lara

Interatomic processes play a crucial role in weakly bound complexes exposed to ionizing radiation; therefore, gaining a thorough understanding of their efficiency is of fundamental importance. Here, we directly measure the timescale of interatomic Coulombi ...

American Physical Society2021

Atom-surface van der Waals potentials of topological insulators and semimetals from scattering measurements

Davide Campi

The phenomenology of resonant scattering has been known since the earliest experiments upon scattering of atomic beams from surfaces and is a means of obtaining experimental information about the fundamentals of weak adsorption systems in the van der Waals ...

2021

Transferable machine-learning models of complex materials: the case of GaAs

Giulio Imbalzano

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Feliciano Giustino, Samuel Poncé

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Ana Akrap

Molybdenum ditelluride, MoTe2, is a versatile material where the topological phase can be readily tuned by manipulating the associated structural phase transition. The fine details of the band structure of MoTe2, key to understanding its topological proper ...

AMER PHYSICAL SOC2020

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Yu Han, Michele Ceriotti, Kumar Varoon Agrawal, Claudia Esther Avalos, Pascal Alexander Schouwink, Mostapha Dakhchoune, Luis Francisco Villalobos Vazquez de la Parra, Rocio Semino Barbaresi

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

2020

Strongly Coupled Coherent Phonons in Single-Layer MoS2

Andras Kis, Dumitru Dumcenco

We present a transient absorption setup combining broadband detection over the visible-UV range with high temporal resolution (similar to 20 fs) which is ideally suited to trigger and detect vibrational coherences in different classes of materials. We gene ...

AMER CHEMICAL SOC2020

High-Performance n-type SnSe Thermoelectric Polycrystal Prepared by Arc-Melting

Ferenc Simon, Bence Gábor Márkus

Tin selenide (SnSe) has notable thermoelectric properties, yet stable n-type polycrystalline SnSe is difficult to synthesize. Here, polycrystalline SnSe is easily prepared by arc-melting as robust pellets, with thermoelectric properties repeatably changing ...

2020

High intensity x-ray interaction with a model bio-molecule system: double-core-hole states and fragmentation of formamide

Christoph Bostedt, Yiming Li

Formamide, a simple model bio-molecule (HCONH2), is irradiated with high intensity, ultrashort pulses from an x-ray free electron laser. Ionic fragments resulting from photoionization and subsequent decay processes are recorded, as well as the electronic s ...

IOP Publishing2020

Weyl fermions, Fermi arcs, and minority-spin carriers in ferromagnetic CoS2

Samuel Thomas Stolz, Thorsten Schmitt, Timur Kim, Vladimir N. Strocov

Magnetic Weyl semimetals are a newly discovered class of topological materials that may serve as a platform for exotic phenomena, such as axion insulators or the quantum anomalous Hall effect. Here, we use angle-resolved photoelectron spectroscopy and ab i ...

2020

Material Parameter Extraction for Complex AlScN Thin Film Using Dual Mode Resonators in Combination with Advanced Microstructural Analysis and Finite Element Modeling

Paul Muralt, Thomas La Grange, Silviu Cosmin Sandu, Mohammad Fazel Parsapour Kolour, Vladimir Pashchenko, Kaoru Yamashita

Accurate property determination of the piezoelectric thin film material Al(1-x)Sc(x)N is necessary for designing the next generation of radio frequency resonators in mobile communication, and for testing results of ab initio calculations. Sound velocity an ...

WILEY2019

On machine learning force fields for metallic nanoparticles

Kevin Rossi

Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational speed of machin ...

2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Anne-Clémence Corminboeuf, Riccardo Petraglia, Sébastien Pierre Bienvenue, Michele Ceriotti, Bingqing Cheng, David Mark Wilkins, Przemyslaw Juda, Benjamin Aaron Helfrecht, Venkat Kapil, Mariana Rossi Carvalho, Robert Horst Meissner, Alice Cuzzocrea, Gareth Aneurin Tribello, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Probing the reconstructed Fermi surface of antiferromagnetic BaFe2As2 in one domain

Timur Kim

A fundamental part of the puzzle of unconventional superconductivity in the Fe-based superconductors is the understanding of the magnetic and nematic instabilities of the parent compounds. The issues of which of these can be considered the leading instabil ...

Springer2019

Observation of charge-transfer-driven antiferroelectricity in 3d-pyrochlore multiferroic Cu2OCl2

Helmuth Berger, Wei Li

Very recently, multiferroic behavior close to the boiling temperature of liquid nitrogen was reported in oxohalide-based Cu2OCl2. In this study, we have established yet another novel mechanism for the origin of charge ordering in multiferroic Cu2OCl2. The ...

ELSEVIER SCIENCE BV2019