284 citations · 589 across the 10 of their papers we have counts for
10 papers
Theoretical models of Rashba spin splitting in asymmetric SrTiO3-based heterostructures
L. W. van Heeringen, A. McCollam, G. A. de Wijs +1
Rashba spin splitting in two-dimensional (2D) semiconductor systems is generally calculated in a Luttinger-Kohn approach where the spin splitting due to asy…
Band offsets at the crystalline/amorphous silicon interface from first-principles
K. Jarolimek, E. Hazrati, R. A. de Groot +1
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They…
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
G. A. de Wijs, R. Laskowski, P. Blaha +3
We present a benchmark of the density functional linear response calculation of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method against all-electron Augme…
Geometric, electronic and magnetic structure of FeO clusters
R. Logemann, G. A. de Wijs, M. I. Katsnelson +1
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast…
Li intercalation in graphite: a van der Waals density-functional study
E. Hazrati, G. A. de Wijs, G. Brocks
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions an…
Phonons and electron-phonon coupling in graphene-h-BN heterostructures
Guus J. Slotman, Gilles A. de Wijs, Annalisa Fasolino +1
First principle calculations of the phonons of graphene-BN heterostructures are presented and compared to those of the constituents. We show that AA and AB' stacking are not only e…
Interactions of adsorbed CO on water ice at low temperatures
L. J. Karssemeijer, G. A. de Wijs, H. M. Cuppen
We present a computational study into the adsorption properties of CO on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon di…
k.p subband structure of the LaAlO3/SrTiO3 interface
L. W. van Heeringen, G. A. de Wijs, A. McCollam +2
Heterostructures made of transition metal oxides are new tailor-made materials which are attracting much attention. We have constructed a 6-band k.p Hamiltonian and used it within…
Mixed Magnetism for Refrigeration and Energy Conversion
N. H. Dung, Z. Q. Ou, L. Caron +6
The efficient coupling between lattice degrees of freedom and spin degrees of freedom in magnetic materials can be used for refrigeration and energy conversion. This coupling is en…
First principles modelling of magnesium titanium hydrides
Süleyman Er, Michiel J. van Setten, Gilles A. de Wijs +1
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 ha…