| 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 | 296 | 2017 |
| 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 | 159 | 2016 |
| 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 | 146 | 2017 |
| 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 | 124 | 2013 |
| 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 | 113 | 2012 |
| 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 | 102 | 2018 |
| 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 | 99 | 2016 |
| 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 | 75 | 2013 |
| Ab initio phonon scattering by dislocations T Wang, J Carrete, A van Roekeghem, N Mingo, GKH Madsen Physical Review B 95 (24), 245304, 2017 | 74 | 2017 |
| 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 | 71 | 2014 |
| 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 | 54 | 2012 |
| 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 | 46 | 2016 |
| Quantum Self-Consistent Ab-Initio Lattice Dynamics A van Roekeghem, J Carrete, N Mingo Computer Physics Communications, 107945, 2021 | 45 | 2021 |
| 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 | 41 | 2017 |
| 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 | 36 | 2014 |
| 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 | 33 | 2016 |
| Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2 SF Wu, P Richard, A van Roekeghem, SM Nie, H Miao, N Xu, T Qian, ... Physical Review B 91 (23), 235109, 2015 | 32 | 2015 |
| 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 | 31 | 2016 |
| Effects of Impurities on the Thermal and Electrical Transport Properties of Cubic Boron Arsenide X Chen, C Li, Y Xu, A Dolocan, G Seward, A Van Roekeghem, F Tian, ... Chemistry of Materials 33 (17), 6974-6982, 2021 | 28 | 2021 |
| 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 | 28 | 2014 |
Natalio MingoCEA-GrenobleOverená e-mailová adresa na: cea.fr