137 citations · 165 across the 5 of their papers we have counts for
5 papers
Hybrid excitations at the interface between a MoS monolayer and organic molecules: a first-principles study
Ignacio Gonzalez Oliva, Fabio Caruso, Pasquale Pavone +1
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS monolayer and the -conjugate mo…
Elastic stability of GaO: Addressing the to phase transition from first principles
Konstantin Lion, Pasquale Pavone, Claudia Draxl
Elastic and structural properties of -GaO and -GaO are investigated from first principles. The full elastic tensors and elastic moduli of both phases at K…
Fingerprints of stacking order in graphene layers from ab initio second-order Raman spectra
Albin Hertrich, Caterina Cocchi, Pasquale Pavone +1
We present an \textit{ab initio} study based on density-functional theory of first- and second-order Raman spectra of graphene-based materials with different stacking arrangements…
Vibrational modes and low-temperature thermal properties of graphene and carbon nanotubes: A minimal force-constant model
J. Zimmermann, P. Pavone, G. Cuniberti
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a n…
Ab initio study of the beta$-tin->Imma->sh phase transitions in silicon and germanium
Katalin Gaal-Nagy, Pasquale Pavone, Dieter Strauch
We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used th…