sebastien lebegue
sebastien lebegue
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Electronic structure of two-dimensional crystals from ab initio theory
S Lebegue, O Eriksson
Physical Review B 79 (11), 115409, 2009
Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections
T Bucko, J Hafner, S Lebegue, JG Angyan
The Journal of Physical Chemistry A 114 (43), 11814-11824, 2010
Assessing the performance of recent density functionals for bulk solids
GI Csonka, JP Perdew, A Ruzsinszky, PHT Philipsen, S Lebègue, J Paier, ...
Physical Review B 79 (15), 155107, 2009
Huge excitonic effects in layered hexagonal boron nitride
B Arnaud, S Lebègue, P Rabiller, M Alouani
Physical review letters 96 (2), 026402, 2006
Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation
S Lebègue, J Harl, T Gould, JG Ángyán, G Kresse, JF Dobson
Physical review letters 105 (19), 196401, 2010
Electron-hole symmetry and magnetic coupling in antiferromagnetic LaFeAsO
ZP Yin, S Lebegue, MJ Han, BP Neal, SY Savrasov, WE Pickett
Physical Review Letters 101 (4), 047001, 2008
Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
S Lebègue, T Björkman, M Klintenberg, RM Nieminen, O Eriksson
Physical Review X 3 (3), 031002, 2013
Accurate electronic band gap of pure and functionalized graphane from GW calculations
S Lebegue, M Klintenberg, O Eriksson, MI Katsnelson
Physical Review B 79 (24), 245117, 2009
Electronic structure and properties of the Fermi surface of the superconductor LaOFeP
S Lebegue
Physical Review B 75 (3), 035110, 2007
Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
S Appalakondaiah, G Vaitheeswaran, S Lebegue, NE Christensen, ...
Physical Review B 86 (3), 035105, 2012
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
T Bučko, S Lebègue, J Hafner, JG Angyan
Physical Review B 87 (6), 064110, 2013
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
S Lebègue, B Arnaud, M Alouani, PE Bloechl
Physical Review B 67 (15), 155208, 2003
Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions
M Amft, S Lebègue, O Eriksson, NV Skorodumova
Journal of Physics: Condensed Matter 23 (39), 395001, 2011
Two-dimensional indium selenides compounds: an ab initio study
L Debbichi, O Eriksson, S Lebègue
The journal of physical chemistry letters 6 (15), 3098-3103, 2015
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
T Bučko, S Lebègue, JG Ángyán, J Hafner
The Journal of chemical physics 141 (3), 034114, 2014
Improved density dependent correction for the description of London dispersion forces
T Bucko, S Lebegue, J Hafner, JG Angyan
Journal of chemical theory and computation 9 (10), 4293-4299, 2013
Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
M Klintenberg, S Lebegue, MI Katsnelson, O Eriksson
Physical Review B 81 (8), 085433, 2010
Chalcogen bonding: experimental and theoretical determinations from electron density analysis. Geometrical preferences driven by electrophilic–nucleophilic interactions
ME Brezgunova, J Lieffrig, E Aubert, S Dahaoui, P Fertey, S Lebègue, ...
Crystal growth & design 13 (8), 3283-3289, 2013
From Hydrated Ni3(OH)2(C8H4O4)2(H2O)4 to Anhydrous Ni2(OH)2(C8H4O4): Impact of Structural Transformations on Magnetic Properties
A Mesbah, P Rabu, R Sibille, S Lebègue, T Mazet, B Malaman, ...
Inorganic Chemistry 53 (2), 872-881, 2014
Evolving properties of two-dimensional materials: from graphene to graphite
M Klintenberg, S Lebegue, C Ortiz, B Sanyal, J Fransson, O Eriksson
Journal of Physics: Condensed Matter 21 (33), 335502, 2009
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