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Stefaan Cottenier
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Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
11122016
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
K Lejaeghere, V Van Speybroeck, G Van Oost, S Cottenier
Critical reviews in solid state and materials sciences 39 (1), 1-24, 2014
5652014
Density Functional Theory and the family of (L) APW-methods: a step-by-step introduction
S Cottenier
Instituut voor Kern-en Stralingsfysica, KU Leuven, Belgium 4 (0), 41, 2002
5302002
Mj vansetten, v. van speybroeck, jm wills, jr yates, gx zhang, s. cottenier, reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Bjorkman, P Blaha, S Blugel, V Blum, ...
Science 351, 1415ŰU1481, 2016
492*2016
The ABINIT project: Impact, environment and recent developments
X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ...
Computer Physics Communications 248, 107042, 2020
4832020
Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential
H Dixit, R Saniz, S Cottenier, D Lamoen, B Partoens
Journal of Physics: Condensed Matter 24 (20), 205503, 2012
1442012
Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4
H Dixit, N Tandon, S Cottenier, R Saniz, D Lamoen, B Partoens, ...
New Journal of Physics 13 (6), 063002, 2011
1402011
Error estimates for density-functional theory predictions of surface energy and work function
S De Waele, K Lejaeghere, M Sluydts, S Cottenier
Physical Review B 94 (23), 235418, 2016
1322016
Aliovalent doping of CeO 2: DFT study of oxidation state and vacancy effects
DEP Vanpoucke, P Bultinck, S Cottenier, V Van Speybroeck, ...
Journal of Materials Chemistry A 2 (33), 13723-13737, 2014
1052014
What density-functional theory can tell us about the spin-density wave in Cr
S Cottenier, B De Vries, J Meersschaut, M Rots
Journal of Physics: Condensed Matter 14 (12), 3275, 2002
932002
A new ab initio equation of state of hcp-Fe and its implication on the interior structure and mass-radius relations of rocky super-Earths
K Hakim, A Rivoldini, T Van Hoolst, S Cottenier, J Jaeken, T Chust, ...
Icarus 313, 61-78, 2018
902018
Solving the Christoffel equation: Phase and group velocities
JW Jaeken, S Cottenier
Computer Physics Communications 207, 445-451, 2016
862016
The magnetization of γ′‐Fe4N: theory vs. experiment
ELP Blancá, J Desimoni, NE Christensen, H Emmerich, S Cottenier
physica status solidi (b) 246 (5), 909-928, 2009
772009
Controlling the size of hot injection made nanocrystals by manipulating the diffusion coefficient of the solute
K De Nolf, RK Capek, S Abe, M Sluydts, Y Jang, JC Martins, S Cottenier, ...
Journal of the American Chemical Society 137 (7), 2495-2505, 2015
682015
Valency of rare earths in and Ab initio analysis of electric-field gradients
SJ Asadabadi, S Cottenier, H Akbarzadeh, R Saki, M Rots
Physical Review B 66 (19), 195103, 2002
652002
First-principles study of possible shallow donors in ZnAlO spinel
H Dixit, N Tandon, S Cottenier, R Saniz, D Lamoen, B Partoens
Physical Review B 87 (17), 174101, 2013
622013
Temperature dependence of the electric-field gradient in hcp-Cd from first principles
D Torumba, K Parlinski, M Rots, S Cottenier
Physical Review B 74 (14), 144304, 2006
522006
Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl3 or Fe4Al13 and Fe2Al5 or Fe2Al5+ x
A Van Alboom, B Lemmens, B Breitbach, E De Grave, S Cottenier, ...
Surface and Coatings Technology 324, 419-428, 2017
502017
Density functional theory study of LaCeO: Disordered fluorite versus pyrochlore structure
DEP Vanpoucke, P Bultinck, S Cottenier, V Van Speybroeck, ...
Physical Review B 84 (5), 054110, 2011
502011
Reactivity of CO on carbon-covered cobalt surfaces in Fischer–Tropsch synthesis
L Joos, IAW Filot, S Cottenier, EJM Hensen, M Waroquier, ...
The Journal of Physical Chemistry C 118 (10), 5317-5327, 2014
492014
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