307 citations · 996 across the 26 of their papers we have counts for
27 papers
A molecular perspective on coordination, screening, and emergent length scales in lithium electrolytes
Amaury Coste, Eva Zunzunegui-Bru, Ambroise van Roekeghem +2
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is…
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…
Can silica nanoparticles improve lithium transport in polymer electrolytes?
Joel Martin Dalmas, Ambroise van Roekeghem, Natalio Mingo +1
The question of if silica nanoparticles can enhance the ionic conductivity of a polymer electrolyte above its crystallization temperature has remained unclear for the two decades f…
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…
Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
Pascal Delange, Steffen Backes, Ambroise van Roekeghem +3
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materia…
almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
Jesús Carrete, Bjorn Vermeersch, Ankita Katre +4
almaBTE is a software package that solves the space- and time-dependent Boltzmann transport equation for phonons, using only ab-initio calculated quantities as inputs. The program…
Is BaCrAs symmetrical to BaFeAs with respect to half shell filling?
P. Richard, A. van Roekeghem, B. Q. Lv +7
We have performed an angle-resolved photoemission spectroscopy study of BaCrAs, which has the same crystal structure as BaFeAs, a parent compound of Fe-based superc…
Experimental evidence for the importance of Hund's exchange interaction for the incoherence of the charge carriers in iron-based superconductors
J. Fink, E. D. L. Rienks, S. Thirupathaiah +10
Angle-resolved photoemission spectroscopy (ARPES) is used to study the scattering rates of charge carriers from the hole pockets near Gamma in the iron-based high-Tc hole doped sup…
ARPES observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMnAs and BaMnSb
W. -L. Zhang, P. Richard, A. van Roekeghem +14
We performed an angle-resolved photoemission spectroscopy study of BaMnAs and BaMnSb, which are isostructural to the parent compound BaFeAs of the 122 famil…
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…
Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
Ambroise van Roekeghem, Loïg Vaugier, Hong Jiang +1
We calculate the strength of the frequency-dependent on-site electronic interactions in the iron pnictides LaFeAsO, BaFe2As2, BaRu2As2, and LiFeAs and the chalcogenide FeSe from fi…
Angle-resolved spectroscopy study of Ni-based superconductor SrNiAs
L. -K. Zeng, P. Richard, A. van Roekeghem +7
We performed an angle-resolved photoemission spectroscopy study of the Ni-based superconductor SrNiAs. Electron and hole Fermi surface pockets are observed, but their diffe…
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…
Electronic Polarons, Cumulants and Doubly Dynamical Mean Field Theory: Theoretical Spectroscopy for Correlated and Less Correlated Materials
Silke Biermann, Ambroise van Roekeghem
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and…
Spectral properties of transition metal pnictides and chalcogenides: angle-resolved photoemission spectroscopy and dynamical mean field theory
Ambroise van Roekeghem, Pierre Richard, Hong Ding +1
Electronic Coulomb correlations lead to characteristic signatures in the spectroscopy of transition metal pnictides and chalcogenides: quasi-particle renormalizations, lifetime eff…
Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
Priyanka Seth, Philipp Hansmann, Ambroise van Roekeghem +2
The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for p…
Tetragonal and collapsed-tetragonal phases of CaFe2As2 -- a view from angle-resolved photoemission and dynamical mean field theory
Ambroise van Roekeghem, Pierre Richard, Xun Shi +8
We present a study of the tetragonal to collapsed-tetragonal transition of CaFe2As2 using angle-resolved photoemission experiments and dynamical mean field theory-based electronic…
Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
Ambroise van Roekeghem, Silke Biermann
We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exc…
Camelback-shaped band reconciles heavy electron behavior with weak electronic Coulomb correlations in superconducting TlNi2Se2
N. Xu, C. E. Matt, P. Richard +16
Using high-resolution photoemission spectroscopy and first-principles calculations, we characterize superconducting TlNiSe as a material with weak electronic Coulomb correl…
Correlation-induced self-doping in intercalated iron-pnictide superconductor Ba2Ti2Fe2As4O
Junzhang Ma, Ambroise van Roekeghem, Pierre Richard +14
The electronic structure of the intercalated iron-based superconductor Ba2Ti2Fe2As4O (Tc - 21.5 K) has been investigated by using angle-resolved photoemission spectroscopy and comb…