prof. dr. Stefaan Cottenier
- ORCID iD
- 0000-0003-2541-8043
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How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
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Hyperfine properties at Zr sites of Zr-based compounds : a DFT FP-LAPW and GIPAW study
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On the feasibility of online terbium extraction at ISOL@MYRRHA
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Twofold rattling mode-induced ultralow thermal conductivity in vacancy-ordered double perovskite Cs2SnI6
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Towards accurate processing-structure-property links using deep learning
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- Journal Article
- A1
- open access
Hg adatoms on graphene : a first-principles study
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Reactivity of single transition metal atoms on a hydroxylated amorphous silica surface : a periodic conceptual DFT investigation
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The electric field gradient as a signature of the binding and the local structure of adatoms on graphene
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Metal phosphide CuP2 as a promising thermoelectric material : an insight from a first-principles study
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Structural and electrochemical trends in mixed manganese oxides Nax(M0.44Mn0.56)O2 (M = Mn, Fe, Co, Ni) for sodium-ion battery cathode
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Race against the machine : can deep learning recognize microstructures as well as the trained human eye?
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The Abinit project : impact, environment and recent developments
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- Journal Article
- A1
- open access
Compact representations of microstructure images using triplet networks
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- Journal Article
- A1
- open access
Po-containing molecules in fusion and fission reactors
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- Journal Article
- A1
- open access
Po-210 production in the European DEMO fusion reactor
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- Journal Article
- A1
- open access
Alternative approach to populate and study the Th-229 nuclear clock isomer
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- Journal Article
- A1
- open access
A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit
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- Journal Article
- A1
- open access
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
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Precipitation in simultaneously nitrided and aged Mo-containing maraging steel
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Multi-method identification and characterization of the intermetallic surface layers of hot-dip Al-coated steel: FeAl 3 or Fe 4 Al 13 and Fe 2 Al 5 or Fe 2 Al 5+x
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- Journal Article
- A1
- open access
Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
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Formation, structures and electronic properties of silicene oxides on Ag(111)
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- Miscellaneous
- open access
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2 (vol 95, 075307, 2017)
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- Journal Article
- A1
- open access
Density functional theory study on the B doping and B/P codoping of Si nanocrystals embedded in SiO2
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High-throughput screening of extrinsic point defect properties in Si and Ge : database and applications
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Adsorption of volatile polonium and bismuth species on metals in various gas atmospheres : part I : adsorption of volatile polonium and bismuth on gold
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- Journal Article
- A1
- open access
Error estimates for density-functional theory predictions of surface energy and work function
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Precision of electric-field gradient predictions by density functional theory and implications for the nuclear quadrupole moment and its error bar of the Cd-111 245 keV 5/2(+) level
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- Journal Article
- A1
- open access
Solving the Christoffel equation: phase and group velocities
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Ligand Addition Energy and the Stoichiometry of Colloidal Nanocrystals
(2016) -
- Journal Article
- A1
- open access
Ab initio study of the trapping of polonium on noble metals
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- Journal Article
- A1
- open access
Is the error on first-principles volume predictions absolute or relative?
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- Journal Article
- A1
- open access
Reproducibility in density functional theory calculations of solids
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Ligand addition energies and the stoichiometry of colloidal nanocrystals
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Electronic structure and magnetic properties of dilute U impurities in metals
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Controlling the size of hot injection made Nanocrystals by manipulating the diffusion coefficient of the solute
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- Journal Article
- A1
- open access
Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature
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- Conference Paper
- C3
- open access
Doping of CeO2 as a tunable buffer layer for coated superconductors: a DFT study of mechanical and electronic properties
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- Conference Paper
- C3
- open access
Controlling the nano-particle size by manipulating the diffusion coefficient of the solute
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- Conference Paper
- C3
- open access
Hirshfeld-I charges : from molecules to solids : implementation, pitfalls and applications
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Solution enthalpy of Po and Te in solid lead-bismuth eutectic
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- Journal Article
- A1
- open access
Aliovalent doping of CeO2 : DFT study of oxidation state and vacancy effects
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Reactivity of CO on carbon-covered cobalt surfaces in Fischer-Tropsch synthesis
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- Journal Article
- A1
- open access
Ab initio based thermal property predictions at a low cost : an error analysis
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- Journal Article
- A1
- open access
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence
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- Journal Article
- A1
- open access
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
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- Conference Paper
- C3
- open access
Ab initio modeling of ligand adsorption on colloidal CuInS2 quantum dots
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Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆
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An extended Pareto approach to computational materials design
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- Conference Paper
- C3
- open access
Theoretical thermochemistry of Po interacting with LBE and filter materials
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- Journal Article
- A1
- open access
Ranking the stars : a refined Pareto approach to computational materials design
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- Conference Paper
- C3
- open access
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications
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- Journal Article
- A1
- open access
First-principles study of possible shallow donors in ZnAl2O4 spinel
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- Conference Paper
- C3
- open access
Calculating Hirshfeld-I charges in solids: implementation, pitfalls and applications
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Ab-initio prediction of thermoelastic properties of (exo-)planetary inner cores: working plan
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The ground state elemental crystals as a benchmark for solid state DFT: intrinsic accuracy and code comparison
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- Conference Paper
- C3
- open access
Theorethical thermochemistry of Po interacting with LBE and filter materials
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- Conference Paper
- C3
- open access
The ground state elemental crystals as a guideline for the assessment of solid state DFT accuracy
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- Conference Paper
- C3
- open access
Finding candidate materials for the first wall of fusion reactors by an inverse strategy
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- Journal Article
- A1
- open access
Direct observation of substitutional Ga after ion implantation in Ge by means of extended x-ray absorption fine structure
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- Conference Paper
- C3
- open access
Pragmatic band gap calculations as a 'sieve' for experimental tabulations
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Classical toy models for the monopole shift and the quadrupole shift
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- Conference Paper
- C3
- open access
Ab intio calculation of electric-field gradients: past, present and future
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- Conference Paper
- C3
- open access
Structural trends and band gaps within the Al-Zn-O system
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Electronic structure of transparent oxides with the Tran-Blaha modified Becke-Johnson potential
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Effect of carbon fouling of cobalt surfaces on the reactivity of CO in Fischer-Tropsch synthesis
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The ground state elemental crystals as a benchmark set for solid state DFT: intrinsic accuracy and code comparison
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- Journal Article
- A1
- open access
Is the 7/2(1)(-) isomer state of 43S spherical?
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The ground state elemental crystals as a benchmark set for solid state DFT properties
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Lattice position and thermal stability of diluted As in Ge
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- Conference Paper
- C3
- open access
Reactivity of CO on clean and carbon covered cobalt surfaces in Fischer-Tropsch synthesis
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- Journal Article
- A1
- open access
Tuning of CeO₂ buffer layers for coated superconductors through doping
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Hyperfine field and hyperfine anomalies of copper impurities in iron
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Crystal structure prediction for iron as inner core material in heavy terrestrial planets
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- Conference Paper
- C3
- open access
Tuning of CeO2 buffer layers for coated superconductors through metal doping
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- Journal Article
- A1
- open access
Density functional theory study of La2Ce2O7 : disordered fluorite versus pyrochlore structure
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DFT study of La2Ce2O7 : a question of order
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Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4
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- Conference Paper
- C3
- open access
Structure prediction in the Zn-Al-O phase diagram
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- Journal Article
- A1
- open access
Assessment of a low-cost protocol for an ab initio based prediction of the mixing enthalpy at elevated temperatures : the Fe-Mo system
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Self-organizing crystal structure
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Electric field gradient and electronic properties of crown thioether compounds
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- Journal Article
- A1
- open access
Diluted manganese on the bond-centered site in germanium
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Dynamic lattice distortions in Sr2RuO4: microscopic studies by perturbed angular correlation spectroscopy and ab initio calculations
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Tuning Of CeO2 buffer layers through doping
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- Journal Article
- A1
- open access
Lattice location study of ion implanted Sn and Sn-related defects in Ge
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- Conference Paper
- C3
- open access
Crystalline Fe under TPa pressures: simple or complex?
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- Conference Paper
- C3
- open access
Electron penetration into the nucleus and its effect on the quadrupole interaction
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- Journal Article
- A1
- open access
Electron penetration into the nucleus and its effect on the quadrupole interaction
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- Conference Paper
- C3
- open access
γ'-Fe4N: facts, hypotheses and open questions
(2009) ITF-Seminar. -
- Journal Article
- A1
- open access
Spin-density wave in Cr: nesting versus low-lying thermal excitations
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Ab initio modeling of glass corrosion: hydroxylation and chemisorption of oxalic acid at diopside and åkermanite surfaces
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Transition Metal Impurities on the Bond-Centered Site in Germanium
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The magnetization of gamma'-Fe4N: theory versus experiment
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- Journal Article
- A1
- open access
Hybrid exchange-correlation functionals applied to hyperfine interactions at lanthanide and actinide impurities in Fe
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- Journal Article
- A1
- open access
Nuclear quadrupole moment of the Tc-99 ground state
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Structural characterization of the Zr4Al3 and Hf4Al3 compounds by means of hyperfine interaction studies
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- Journal Article
- A1
- open access
Hyperfine interactions at lanthanide impurities in Fe
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- Journal Article
- A1
- open access
Temperature dependence of the electric-field gradient in hcp-Cd from first principles
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- Journal Article
- A1
- open access
Interpreting Mössbauer spectra reflecting an infinite number of sites : an application to Fe1-xSi synthesized by pulsed laser annealing