Publications associées à Délocalisation électronique

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Marc Hamilton Folkmann Garner

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Multielectron Redox Chemistry of Uranium by Accessing the plus II Oxidation State and Enabling Reduction to a U(I) Synthon

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Anne-Sophie Chauvin

Thesynthesis of molecular uranium complexes in oxidation stateslower than +3 remains a challenge despite the interest for their multielectrontransfer reactivity and electronic structures. Herein, we report theone- and two-electron reduction of a U(III) com ...

2023

Landing Proteins on Graphene Trampoline Preserves Their Gas-Phase Folding on the Surface

Klaus Kern, Stephan Rauschenbach, Sven Alexander Szilagyi, Hannah Julia Ochner

Molecule-surface collisions are known to initiate dynamics that lead to products inaccessible by thermal chemistry. These collision dynamics, however, have mostly been examined on bulk surfaces, leaving vast opportunities unexplored for molecular collision ...

AMER CHEMICAL SOC2023

Resonant Inelastic X-Ray Scattering Study of Electron-Exciton Coupling in High-T-c Cuprates

Fabrizio Carbone, Thorsten Schmitt, Ivan Madan, Christophe Berthod, Francesco Barantani, Yi Tseng, Dirk Van der Marel

Explaining the mechanism of superconductivity in the high-T-c cuprates requires an understanding of what causes electrons to form Cooper pairs. Pairing can be mediated by phonons, the screened Coulomb force, spin or charge fluctuations, excitons, or by a c ...

American Physical Society2022

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

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Harald Brune, Stefano Rusponi, Marina Pivetta, Fabio Donati, Aparajita Singha

Single lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long lifetime of their magnetic quantum states. Accessing and controlling these states through electrical transport requires precise knowled ...

AMER CHEMICAL SOC2021

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

Trisubstituted geminal diazaalkene derived transient 1,2-carbodications

Shubhajit Das

The coulombic repulsion between two adjacent cation centres of 1,2-carbodications is known to decrease with pi- and/or n-donor substituents by a positive charge delocalization. Here we report the delocalization of the positive charge of transient 1,2-carbo ...

Royal Society of Chemistry2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Direct Observation of the Statics and Dynamics of Emergent Magnetic Monopoles in a Chiral Magnet

Henrik Moodysson Rønnow, Jonathan White

In the three-dimensional (3D) Heisenberg model, topological point defects known as spin hedgehogs behave as emergent magnetic monopoles, i.e., quantized sources and sinks of gauge fields that couple strongly to conduction electrons, and cause unconventiona ...

AMER PHYSICAL SOC2020

Hidden, entangled and resonating order

Henrik Moodysson Rønnow, Gabriel Aeppli

In condensed matter systems, the atoms, electrons or spins can sometimes arrange themselves in ways that result in unexpected properties but that cannot be detected by conventional experimental probes. Several historical and contemporary examples of such h ...

NATURE PUBLISHING GROUP2020

Exploring the Kondo Effect of an Extended Impurity with Chains of Co Adatoms in a Magnetic Field

Frédéric Mila

Motivated by recent STM experiments, we explore the magnetic field induced Kondo effect that takes place at symmetry protected level crossings in finite Co adatom chains. We argue that the effective two-level system realized at a level crossing acts as an ...

2019

Electronic localization in CaVO3 films via bandwidth control

Thorsten Schmitt, Vladimir N. Strocov, Xingye Lu, Sophie Beck

Understanding and controlling the electronic structure of thin layers of quantum materials is a crucial first step towards designing heterostructures where new phases and phenomena, including the metal-insulator transition (MIT), emerge. Here, we demonstra ...

Springer2019

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

X-ray absorption linear dichroism at the Ti K edge of anatase TiO2 single crystals

Majed Chergui, Giulia Fulvia Mancini, Thomas Charles Henry Rossi, Camila Bacellar Cases Da Silveira, Dominik Kinschel, Oliviero Cannelli, Jérémy Raymond Jean Maurice Rouxel

Anatase TiO2 (a-TiO2) exhibits a strong x-ray absorption linear dichroism in the pre-edge, the XANES and the EXAFS at the titanium K edge. In the pre-edge region, the behavior of the A1-A3 and B peaks originating from the 1s - 3d transitions is due to the ...

2019

Dynamics of nanoscale systems probed by time-resolved STM-induced luminescence

Anna Maria Roslawska

The efficiency and peculiarities of processes such as surface adsorption or electron-to-photon energy conversion in organic and inorganic structures are determined by the dynamics at the scale of individual molecules, atoms and charges. The timescales of s ...

EPFL2019

Suprathermal electron driven fishbone instability in the TCV tokamak

Stefano Coda, Jonathan Graves, Laurie Porte, Antoine Pierre Emmanuel Alexis Merle, Joan Decker, Dahye Choi, Arsène Stéphane Tema Biwole

Observations of fishbone oscillations driven by energetic electrons have been reported in several tokamaks, but experimental evidence of the interaction between electrons and the mode has remained limited. In the TCV tokamak, a state-of-the-art multi-chann ...

2019

Spin polarization and attosecond time delay in photoemission from solids

Mauro Fanciulli

In the photoemission process electrons are emitted from a solid upon excitation with UV light. From the measurement of their energy and momentum, angle-resolved photoemission spectroscopy (ARPES) allows to reconstruct the electronic properties of the solid ...

EPFL2018