161 citations · 633 across the 21 of their papers we have counts for
22 papers
Modeling the Zero-Phonon Line of Strained SnV Centers in Diamond; Including Reflections on Computational Cost and Accuracy
Danny E. P. Vanpoucke
Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and…
Predictive Inorganic Synthesis based on Machine Learning using Small Data sets: a case study of Hydrodynamic Diameter-controlled Cu Nanoparticles
Brent Motmans, Digvijay Ghogare, Thijs G. I. van Wijk +6
Cu NPs have a broad applicability, yet their synthesis is sensitive to subtle changes in reaction parameters. This sensitivity, combined with the time- and resource-intensive natur…
The impact of strain on the GeV-color center in diamond
Thijs G. I. van Wijk, E. Aylin Melan, Rani Mary Joy +4
Color centers in diamond, such as the GeV center, are promising candidates for quantum-based applications. Here, we investigate the impact of strain on the zero-phonon line (ZPL) p…
First-principles investigation of hydrogen-related reactions on (100)--(21)H diamond surfaces
Emerick Y. Guillaume, Danny E. P. Vanpoucke, Rozita Rouzbahani +5
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We…
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…
On the influence of water on THz vibrational spectral features of molecular crystals
Sergey Mitryukovskiy, Danny Vanpoucke, Yue Bai +5
The nanoscale structure of molecular assemblies plays a major role in many ()-biological mechanisms. Molecular crystals are one of the most simple of these assemblies and are wi…
Linker Functionalization in MIL-47(V)-R Metal-Organic Frameworks: Understanding the Electronic Structure
Danny E. P. Vanpoucke
Metal-Organic Frameworks (MOFs) have gained much interest due to their intrinsic tunable nature. In this work, we study how linker functionalization modifies the electronic structu…
Fingerprinting defects in diamond: Partitioning the vibrational spectrum
Danny E. P. Vanpoucke
In this work, we present a computational scheme for isolating the vibrational spectrum of a defect in a solid. By quantifying the defect character of the atom-projected vibrational…
Assigning probabilities to non-Lipschitz mechanical systems
Danny E. P. Vanpoucke, Sylvia Wenmackers
We present a method for assigning probabilities to the solutions of initial value problems that have a Lipschitz singularity. To illustrate the method, we focus on the following to…
Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study
Danny E. P. Vanpoucke, Shannon S. Nicley, Jorne Raymakers +2
The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, wh…
Probability of Inconsistencies in Theory Revision: A multi-agent model for updating logically interconnected beliefs under bounded confidence
Sylvia Wenmackers, Danny E. P. Vanpoucke, Igor Douven
We present a model for studying communities of epistemically interacting agents who update their belief states by averaging (in a specified way) the belief states of other agents i…
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…
The Formation of Self-Assembled Nanowire Arrays on Ge(001): a DFT Study of Pt Induced Nanowire Arrays
Danny E. P. Vanpoucke, Geert Brocks
Nanowire (NW) arrays form spontaneously after high temperature annealing of a submonolayer deposition of Pt on a Ge(001) surface. These NWs are a single atom wide, with a length li…
CO adsorption on Pt induced Ge nanowires
Danny E. P. Vanpoucke, Geert Brocks
Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images a…
Pt-induced nanowires on Ge(001): a DFT study
Danny E. P. Vanpoucke, Geert Brocks
We study formation of the nanowires formed after deposition of Pt on a Ge(001) surface. The nanowires form spontaneously after high temperature annealing. They are thermodynamicall…
DFT study of Pt-induced Ge(001) reconstructions
Danny E. P. Vanpoucke, Geert Brocks
Pt deposited on a Ge(001) surface spontaneously forms nanowire arrays. These nanowires are thermodynamically stable and can be hundreds of atoms long. The nanowires only occur on a…
Formation of Pt induced Ge atomic nanowires on Pt/Ge(001): a DFT study
Danny E. P. Vanpoucke, Geert Brocks
Pt deposited onto a Ge(001) surface gives rise to the spontaneous formation of atomic nanowires on a mixed Pt-Ge surface after high temperature annealing. We study possible structu…