161 citations · 633 across the 21 of their papers we have counts for
6 papers · 1 filter
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=…
Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" '
D. E. P. Vanpoucke, I. Van Driessche, P. Bultinck
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO and LaCeO, using our pre…
Extending Hirshfeld-I to bulk and periodic materials
D. E. P. Vanpoucke, P. Bultinck, I. Van Driessche
In this work, a method is described to extend the iterative Hirshfeld-I method, generally used for molecules, to periodic systems. The implementation makes use of precalculated pse…
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…
Modeling 1D structures on semiconductor surfaces: Synergy of theory and experiment
Danny E. P. Vanpoucke
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for e…