97 citations · 204 across the 6 of their papers we have counts for
6 papers
Operando pair distribution function analysis of nanocrystalline functional materials: the case of -bronze nanocrystals in Li-ion battery electrodes
Martin Aaskov Karlsen, Jonas Billet, Songsheng Tao +3
Structural modelling of pair distribution function (PDF) data of functional materials can be highly complex. To aid the understanding of complex operando PDF data, we he…
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…