2.6k citations · 7.9k across the 16 of their papers we have counts for
16 papers
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld +19
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different…
First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach
Søren Smidstrup, Daniele Stradi, Jess Wellendorff +7
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopoten…
Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: a first-principles study
Petr A. Khomyakov, Mathieu Luisier, Andreas Schenk
Using first-principles calculations, we show that the conduction and valence band energies and their deformation potentials exhibit a non-negligible compositional bowing in straine…
The reversible lithiation of SnO: a three-phase process
Andreas Pedersen, Petr A. Khomyakov, Mathieu Luisier
A high reversible capacity is a key feature for any rechargeable battery. In the lithium-ion battery technology, tin-oxide anodes do fulfill this requirement, but a fast loss of ca…
Field effect doping of graphene in metal|dielectric|graphene heterostructures: a model based upon first-principles calculations
Menno Bokdam, Petr A. Khomyakov, Geert Brocks +1
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied volt…
Electrostatic doping of graphene through ultrathin hexagonal boron nitride films
Menno Bokdam, Petr A. Khomyakov, Geert Brocks +2
When combined with graphene, hexagonal boron nitride (h-BN) is an ideal substrate and gate dielectric with which to build metalh-BN|graphene field-effect devices. We use first-prin…