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Concept

Valence electron

Related publications (31)

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

Valence can control the nonexponential viscoelastic relaxation of multivalent reversible gels

Hugo Camille Valentin Le Roy

Gels made of telechelic polymers connected by reversible cross-linkers are a versatile design platform for biocompatible viscoelastic materials. Their linear response to a step strain displays a fast, near-exponential relaxation when using low-valence cros ...

Amer Assoc Advancement Science2024

How to Find Molecules with Long-lasting Charge Migration?

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in attochemistry applications, but it has been shown that the decoheren ...

SWISS CHEMICAL SOC2023

Hybridization driving distortions and multiferroicity in rare-earth nickelates

Nicola Marzari, Iurii Timrov, Michele Kotiuga, Luca Binci

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, RNiO3, stand out for their rich phase diagram stemming from complex couplings ...

Amer Physical Soc2023

Giant two-photon absorption of anatase TiO2 in Au/TiO2 core-shell nanoparticles

Majed Chergui, Malte Oppermann, Lijie Wang

We report on deep-to-near-UV transient absorption spectra of core-shell Au/SiO2 and Au/TiO2 nanoparticles (NPs) excited at the surface plasmon resonance of the Au core, and of UV-excited bare anatase TiO2 NPs. The bleaching of the first excitonic transitio ...

CHINESE LASER PRESS2023

Diagnosing weakly first-order phase transitions by coupling to order parameters

Jonathan D'Emidio

The hunt for exotic quantum phase transitions described by emergent fractionalized de-grees of freedom coupled to gauge fields requires a precise determination of the fixed point structure from the field theoretical side, and an extreme sensitivity to weak ...

2023

Unraveling the Effect of the Chemical and Structural Composition of ZnxNi1-xFe2O4 on the Electron Transfer at the Electrochemical Interface

Sandro Carrara, Mallikarjun Madagalam

In order to deepen the understanding of the role of transition metal oxides in electron transfer at the electrochemical interface, the performance of ZnxNi1-xFe2O4 (x = 0, 0.2, 0.4, 0.6, 0.8, 1) nanomaterials in electrochemical sensing is studied. Nanomate ...

WILEY2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Characterisation of detachment in the MAST-U Super-X divertor using multi-wavelength imaging of 2D atomic and molecular emission processes

Basil Duval, Kevin Henricus Annemarie Verhaegh, Artur Perek

In this work, we provide the first 2D spatially resolved description of radiative detachment in MAST-U Super-X L-mode divertor plasmas. The Super-X magnetic configuration was designed to achieve reduced heat- and particle loads at the divertor target compa ...

IOP Publishing Ltd2023

Controlled Electronic and Magnetic Landscape in Self-Assembled Complex Oxide Heterostructures

Mihai Adrian Ionescu, Paul Muralt, Daesung Park, Kanghyun Chu

Complex oxide heterointerfaces contain a rich playground of novel physical properties and functionalities, which give rise to emerging technologies. Among designing and controlling the functional properties of complex oxide film heterostructures, verticall ...

Wiley-V C H Verlag Gmbh2023

The convexity condition of density-functional theory

Edward Baxter Linscott

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

Aip Publishing2023

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Jonas De Jesus Diaz Gomez

Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...

EPFL2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

American Physical Society2023

A Rapidly Responsive Sensor for Wireless Detection of Early and Mature Microbial Biofilms

Hubert Girault, Andreas Stephan Lesch, Bhawna Nagar, Wanderson Oliveira Da Silva

Biofilm-associated infections, which are able to resist antibiotics, pose a significant challenge in clinical treatments. Such infections have been linked to various medical conditions, including chronic wounds and implant-associated infections, making the ...

Wiley-VCH Verlag GmbH2023

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Nikolay Golubev, Alan Scheidegger

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Anna Fontcuberta i Morral, Jean-Baptiste Leran, Simon Robert Escobar Steinvall, Mahdi Zamani, Elias Zsolt Stutz, Rajrupa Paul, Mirjana Dimitrievska, Santhanu Panikar Ramanandan, Maria Chiara Spadaro, Mischa Samuel Flór, Diego Armando Sandoval Salaiza

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

Spin Evolution in the Born-Oppenheimer Approximation

Jean-Philippe Ansermet, François Reuse, Klaus Maschke

The first part of this article attempts to highlight in chronological order some prominent papers that have direct connexion with the Born-Oppenheimer approximation. This timeline successively points to the role of level crossing, the notions of gauge fiel ...

WILEY-V C H VERLAG GMBH2022