307 citations · 996 across the 26 of their papers we have counts for
9 papers · 1 filter
Upscaling from ab initio atomistic simulations to electrode scale: The case of manganese hexacyanoferrate, a cathode material for Na-ion batteries
Yuan-Chi Yang, Eric Woillez, Quentin Jacquet +1
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to…
Two-step growth mechanism of the solid electrolyte interphase in argyrodyte/Li-metal contacts
Gracie Chaney, Andrey Golov, Ambroise van Roekeghem +2
The structure and growth of the Solid Electrolyte Interphase (SEI) region between an electrolyte and an electrode is one of the most fundamental, yet less-well understood phenomena…
Depth-resolving the redox compensation mechanism in LixNiO2
Roberto Fantin, Thibaut Jousseaume, Raphael Ramos +4
The performances of lithium-ion batteries are set by the electrodes materials capacity to exchange lithium ions and electrons faster and reversibly. To this goal Ni-rich layered me…
Self-regulated ligand-metal charge transfer upon lithium ion de-intercalation process from LiCoO2 to CoO2
Roberto Fantin, Ambroise van Roekeghem, Anass Benayad
Understanding the role of metal and oxygen in the redox process of layered 3d transition metal oxides is crucial to build high density and stable next generation Li-ion batteries.…
Finite temperature dielectric properties of KTaO from first principles and machine learning: Phonon spectra, Barrett law, strain engineering and electrostriction
Quintin N. Meier, Natalio Mingo, Ambroise van Roekeghem
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of st…
Free energy of (CoxMn1-x)3O4 mixed phases from machine-learning-enhanced ab initio calculations
Suzanne K. Wallace, Anton S. Bochkarev, Ambroise van Roekeghem +3
(CoxMn1-x)3O4 is a promising candidate material for solar thermochemical energy storage. A high-temperature model for this system would provide a valuable tool for evaluating its p…
High throughput thermal conductivity of high temperature solid phases: The case of oxide and fluoride perovskites
Ambroise van Roekeghem, Jesús Carrete, Corey Oses +2
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovsk…
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3
Ambroise van Roekeghem, Jesús Carrete, Natalio Mingo
The empty perovskite ScF3 exhibits negative thermal expansion up to 1100 K. We demonstrate that ab-initio calculations of temperature-dependent effective phonon spectra allow to qu…
Coherent Phonon Coupling to Individual Bloch States in Photoexcited Bismuth
E. Papalazarou, J. Faure, J. Mauchain +8
We investigate the temporal evolution of the electronic states at the bismuth (111) surface by means of time and angle resolved photoelectron spectroscopy. The binding energy of bu…