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Chemically-exfoliated single-layer MoS : stability, lattice dynamics and catalytic adsorption from first principles
Matteo Calandra
Chemically and mechanically exfoliated MoS single-layer samples have substantially different properties. While mechanically exfoliated single-layers are mono-phase (1H polytype…
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
Ion Errea, Matteo Calandra, Francesco Mauri
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmo…
Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
Oana Bunau, Matteo Calandra
We develop a technique based on density functional theory and the projector augmented wave method in order to obtain the x-ray absorption cross section at a general edge, both in t…
Anharmonic phonons in few layer MoS: Raman spectroscopy of ultra low energy compression and shear modes
Mohamed Boukhicha, Matteo Calandra, Marie-Aude Measson +2
Molybdenum disulfide (MoS) is a promising material for making two-dimensional crystals and flexible electronic and optoelectronic devices at the nanoscale. MoS flakes can s…