Publications associées à Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

A compact approach to higher-resolution resonant inelastic x-ray scattering detection using photoelectrons

The detection of inelastically scattered soft x-rays with high energy resolution usually requires large grating spectrometers. Recently, photoelectron spectrometry for analysis of x-rays (PAX) has been rediscovered for modern spectroscopy experiments at sy ...

Iop Publishing Ltd2024

Automated all-functionals infrared and Raman spectra

Nicola Marzari, Lorenzo Bastonero

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Nicola Colonna

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

Amer Chemical Soc2024

Electronic structure and lattice dynamics of 1T-VSe2:Origin of the three-dimensional charge density wave

Ji Dai, Lorenzo Monacelli

To characterize in detail the charge density wave (CDW) transition of 1T-VSe2, its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and ine ...

Amer Physical Soc2024

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Sakthi Priya Amirtharaj

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Electron-beam based nanoscale quantum controls

Hoda Shirzad

Advancing quantum technologies depends on the precise control of individual quantum systems, the so-called qubits, and the exploitation of their quantum properties. Nowadays, expanding the number of qubits to be entangled is at the core of the developments ...

EPFL2024

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

Competition between Carrier Injection and Structural Distortions in Electron-Doped Perovskite Nickelate Thin Films

Jean-Marc Triscone, Duncan Thomas Lindsay Alexander, Jonathan Spring, Bernat Mundet

The discovery of superconductivity in doped infinite-layer nickelate thin films has brought increased attention to the behavior of the doped perovskite phase. Despite this interest, the majority of existing studies pertain to hole-doped perovskite rare-ear ...

WILEY2023

Plasmonic effects in the neutralization of slow ions at a metallic surface

Marnik Bercx

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

New tools for phase segmentation and denoising of analytical STEM data for enhanced chemical sensitivity, applied to Earth mantle research

Hui Chen

This thesis is dedicated to developing innovative methodologies that improve elemental quantification in scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDXS). The primary motivation stems from a geochemistry pr ...

EPFL2023

Electron spectrometer calibration method

Thomas La Grange, Tobias Kippenberg, Fabrizio Carbone, Arslan Sajid Raja, Alexey Sapozhnik, Yujia Yang

The present invention concerns an energy dispersion calibration method for calibrating an electron spectrometer of an electron spectrometer system including at least one electron emission source, electron optics and the electron spectrometer. The method co ...

2023

Selectively Exciting and Probing Radiative Plasmon Modes on Short Gold Nanorods by Scanning Tunneling Microscope-Induced Light Emission

Andreas Stemmer, Olivier Martin, Yalan Ma

We study the plasmon modes of gold nanorods (as short as similar to 100 nm) on a nonmetallic conductive substrate using scanning tunneling microscope-induced light emission (STM-LE) with a nonplasmonic tungsten tip at room temperature in high vacuum (10-7 ...

AMER CHEMICAL SOC2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

Stable Ta2O5 nanotubes decorated by PbS by the SILAR method for photocatalytic dye degradation

Juan Kiwi, Sami Rtimi

Tantalum oxide Ta2O5 nanotubes (NTs) were prepared by electrochemical anodization and were decorated with lead sulfide nanoparticles PbS (NPs) by Successive Ionic Layer Adsorption and Reaction commonly known as the SILAR method. The PbS NPs/Ta2O5 NTs were ...

2023

Many-body screening effects in liquid water

Alfredo Pasquarello, Igor Reshetnyak, Arnaud Guillaume Lorin

The screening arising from many-body excitations is a crucial quantity for describing absorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron screening plays a critical role in state-of-the-art approaches for determining the f ...

Nature Portfolio2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Chen Shen, Hong Zhang, Changpeng Lin, Yong Zhao

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Majed Chergui, Luca Longetti, Thomas Roland Barillot, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Daniel Hollas, Ludmila Maria Diniz Leroy

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

ROYAL SOC CHEMISTRY2023

Atomic-scale Characterization of Strain and Gate effects on Two-dimensional Materials by Scanning Tunneling Microscopy

Jz -Yuan Juo

Strain is an inevitable phenomenon in two-dimensional (2D) material, regardless of whether the film is suspended or supported. Moreover, strain is known to alter the physical and chemical properties, such as the band gap, charge carrier effective masses, d ...

EPFL2023