563 citations · 1k across the 15 of their papers we have counts for
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Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
Lukas Meier, Asif I. Bhatti, Leo Kestens +1
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H dif…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Aliovalent Doping of CeO: DFT-study of Oxidation State and Vacancy Effects
Danny E. P. Vanpoucke, Patrick Bultinck, Stefaan Cottenier +2
The modification of the properties of CeO through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant…
Tetravalent doping of CeO: The impact of valence electron character on group IV dopant influence
D. E. P. Vanpoucke, S. Cottenier, V. Van Speybroeck +2
Fluorite CeO doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for CeZO (Z=…
Tuning of CeO buffer layers for coated superconductors through doping
Danny E. P. Vanpoucke, Stefaan Cottenier, Veronique Van Speybroeck +2
The appearance of microcracks in CeO buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer…
Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
Kurt Lejaeghere, Veronique Van Speybroeck, Guido Van Oost +1
Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering…