284 citations · 589 across the 10 of their papers we have counts for
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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…
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…
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…