Publications de Gabriele Sclauzero

Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles

We investigate the intercalation of hydrogen at the graphene/SiC(0001) interface through atomistic models characterized by very low strains both in the epitaxial graphene and in the SiC substrate. Adsorption of H at the interface is always stable but shows ...

Elsevier2014

Infrared spectra of jennite and tobermorite from first-principles

Alfredo Pasquarello, Alexandre Vidmer, Gabriele Sclauzero

The infrared absorption spectra of jennite, tobermorite 14 angstrom, anomalous tobermorite 11 angstrom, and normal tobermorite 11 angstrom are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized ...

Pergamon-Elsevier Science Ltd2014

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

Gabriele Sclauzero

An efficient method for computing the Landauer-Buttiker conductance of an open quantum system within DFT + U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseu ...

Amer Physical Soc2013

First-principles study of H adsorption on graphene/SiC(0001)

Alfredo Pasquarello, Gabriele Sclauzero

The adsorption of atomic H above the carbon buffer layer in the graphene/SiC(0001) interface system is investigated within density functional theory through a set of realistic interface models that do not impose large artificial strains on the graphene. We ...

Wiley-Blackwell2013

Low-strain interface models for epitaxial graphene on SiC(0001)

Alfredo Pasquarello, Gabriele Sclauzero

A set of low-strain commensurate interface structures for epitaxial graphene on SiC(0001) are obtained by combining rotated graphene supercells with m x m or m root 3 x m root 3R30 degrees SiC cells. For two among the interfaces with lowest strain, corresp ...

Elsevier2012

Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation

Alfredo Pasquarello, Gabriele Sclauzero

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 within a density functional scheme. Among the structures with negligible strain ...

2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Roberto Car, Alfredo Pasquarello, Gabriele Sclauzero, Nicola Marzari, Lorenzo Paulatto, Matteo Cococcioni

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The ac ...

2009