density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.mes-hall2012★ 33 cited
Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation
Gabriele Sclauzero, Alfredo Pasquarello
We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures wit…
cond-mat.mtrl-sci2012★ 167 cited
Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
Audrius Alkauskas, Alfredo Pasquarello
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk ban…