563 citations · 1.2k across the 12 of their papers we have counts for
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Cluster-based machine learning potentials to describe disordered metal-organic frameworks up to the mesoscale
Pieter Dobbelaere, Sander Vandenhaute, Veronique Van Speybroeck
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise…
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations
Venkat Kapil, Jelle Wieme, Steven Vandenbrande +3
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexib…
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…
DFT study of LaCeO: disordered fluorite vs pyrochlore structure
D. E. P. Vanpoucke, P. Bultinck, S. Cottenier +2
The crystal structure of Lanthanum Cerium Oxide (LaCeO) is investigated using \textit{ab initio} density functional theory (DFT) calculations. The relative stability of…
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…