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Ambroise van Roekeghem
Ambroise van Roekeghem
LITEN, CEA-Grenoble
Verified email at cea.fr
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almaBTE: a solver of the space-time dependent Boltzmann transport equation for phonons in structured materials
J Carrete, B Vermeersch, A Katre, A van Roekeghem, T Wang, ...
Computer Physics Communications 220, 351, 2017
2652017
High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites
A van Roekeghem, J Carrete, C Oses, S Curtarolo, N Mingo
Physical Review X 6 (4), 041061, 2016
1472016
How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids
F Legrain, J Carrete, A van Roekeghem, S Curtarolo, N Mingo
Chemistry of Materials 29, 6220, 2017
1332017
Possible nodal superconducting gap and Lifshitz transition in heavily hole-doped Ba0.1K0.9Fe2As2
N Xu, P Richard, X Shi, A van Roekeghem, T Qian, E Razzoli, E Rienks, ...
Physical Review B 88 (22), 220508, 2013
1212013
Coherent Phonon Coupling to Individual Bloch States in Photoexcited Bismuth
E Papalazarou, J Faure, J Mauchain, M Marsi, A Taleb-Ibrahimi, ...
Physical Review Letters 108 (25), 256808, 2012
1052012
Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus Ab Initio Methods
F Legrain, J Carrete, A van Roekeghem, GKH Madsen, N Mingo
The Journal of Physical Chemistry B 122, 625, 2018
922018
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF3
A van Roekeghem, J Carrete, N Mingo
Physical Review B 94 (2), 020303(R), 2016
892016
Electronic Band Structure of BaCo2As2: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations
N Xu, P Richard, A van Roekeghem, P Zhang, H Miao, WL Zhang, T Qian, ...
Physical Review X 3 (1), 011006, 2013
732013
Dynamical Correlations and Screened Exchange on the Experimental Bench: Spectral Properties of the Cobalt Pnictide BaCo2As2
A Van Roekeghem, T Ayral, JM Tomczak, M Casula, N Xu, H Ding, ...
Physical Review Letters 113 (26), 266403, 2014
702014
Ab initio phonon scattering by dislocations
T Wang, J Carrete, A van Roekeghem, N Mingo, GKH Madsen
Physical Review B 95 (24), 245304, 2017
682017
Observation of an isotropic superconducting gap at the Brillouin zone centre of Tl0. 63K0. 37Fe1. 78Se2
XP Wang, P Richard, X Shi, A Roekeghem, YB Huang, E Razzoli, T Qian, ...
Europhysics Letters 99 (6), 67001, 2012
532012
Spectral properties of transition metal pnictides and chalcogenides: Angle-resolved photoemission spectroscopy and dynamical mean-field theory
A van Roekeghem, P Richard, H Ding, S Biermann
Comptes Rendus Physique 17 (1-2), 140-163, 2016
462016
Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
P Seth, P Hansmann, A van Roekeghem, L Vaugier, S Biermann
Physical Review Letters 119 (5), 056401, 2017
402017
Quantum Self-Consistent Ab-Initio Lattice Dynamics
A van Roekeghem, J Carrete, N Mingo
Computer Physics Communications, 107945, 2021
362021
Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels, and frequency dependence
A van Roekeghem, L Vaugier, H Jiang, S Biermann
Physical Review B 94 (12), 125147, 2016
302016
Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO3 and SrTiO3
A van Roekeghem, S Biermann
Europhysics Letters 108 (5), 57003, 2014
302014
Correlation-Induced Self-Doping in the Iron-Pnictide Superconductor Ba2Ti2Fe2As4O
JZ Ma, A van Roekeghem, P Richard, ZH Liu, H Miao, LK Zeng, N Xu, ...
Physical Review Letters 113 (26), 266407, 2014
272014
Angle-resolved photoemission observation of Mn-pnictide hybridization and negligible band structure renormalization in BaMn2As2 and BaMn2Sb2
WL Zhang, P Richard, A van Roekeghem, SM Nie, N Xu, P Zhang, H Miao, ...
Physical Review B 94 (15), 155155, 2016
262016
Tuning electronic correlations in transition metal pnictides: chemistry beyond the valence count
E Razzoli, CE Matt, M Kobayashi, XP Wang, VN Strocov, ...
Physical Review B 91 (21), 214502, 2015
262015
Anharmonic thermodynamics of vacancies using a neural network potential
AS Bochkarev, A van Roekeghem, S Mossa, N Mingo
Physical Review Materials 3 (9), 093803, 2019
252019
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