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cond-mat.mtrl-sci2019★ 1 cited
First-principles prediction of lattice coherency in van der Waals heterostructures
Benoit Van Troeye, Aurélien Lherbier, Simon M. -M. Dubois +2
The emergence of superconductivity in slightly-misaligned graphene bilayer [1] and moiré excitons in MoSe-WSe van der Waals (vdW) heterostructures [2] is intimately related…
cond-mat.mtrl-sci2018★ 60 cited
Interatomic force constants including the DFT-D dispersion contribution
Benoit Van Troeye, Marc Torrent, Xavier Gonze
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has be…