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- Paolo Giannozzi, Stefano Baroni, +30 authors Renata M Wentzcovitch
- Journal of physics. Condensed matter : an…
- 2009

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 acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and… (More)

- W Zhang, A Thiess, +6 authors R Mazzarello
- Nature materials
- 2012

The study of metal-insulator transitions (MITs) in crystalline solids is a subject of paramount importance, both from the fundamental point of view and for its relevance to the transport properties of materials. Recently, a MIT governed by disorder was observed in crystalline phase-change materials. Here we report on calculations employing density… (More)

- A Cossaro, R Mazzarello, +8 authors G Scoles
- Science
- 2008

The structure of self-assembled monolayers (SAMs) of long-chain alkyl sulfides on gold(111) has been resolved by density functional theory-based molecular dynamics simulations and grazing incidence x-ray diffraction for hexanethiol and methylthiol. The analysis of molecular dynamics trajectories and the relative energies of possible SAM structures suggest a… (More)

- R Mazzarello, A Cossaro, +7 authors G Scoles
- Physical review letters
- 2007

We have investigated the controversy surrounding the (sqrt[3] x sqrt[3]) R30 degrees structure of self-assembled monolayers of methylthiolate on Au(111) by first principles molecular dynamics simulations, energy and angle resolved photoelectron diffraction, and grazing incidence x-ray diffraction. Our simulations find a dynamic equilibrium between bridge… (More)

- D Subramaniam, F Libisch, +11 authors M Morgenstern
- Physical review letters
- 2012

Using low-temperature scanning tunneling spectroscopy, we map the local density of states of graphene quantum dots supported on Ir(111). Because of a band gap in the projected Ir band structure around the graphene K point, the electronic properties of the QDs are dominantly graphenelike. Indeed, we compare the results favorably with tight binding… (More)

- Riccardo Mazzarello, Sebastiano Caravati, Stefano Angioletti-Uberti, Marco Bernasconi, Michele Parrinello
- Physical review letters
- 2010

We computed the Raman spectrum of amorphous GeTe by ab initio simulations and empirical bond polarizability models. The calculated spectrum is in very good agreement with experimental data and contains the signatures of all the peculiar local structures of the amorphous phase revealed by recent ab initio simulations, namely, tetrahedral Ge and defective… (More)

- Procolo Lucignano, Riccardo Mazzarello, Alexander Smogunov, Michele Fabrizio, Erio Tosatti
- Nature materials
- 2009

The electrical conductance of atomic metal contacts represents a powerful tool for detecting nanomagnetism. Conductance reflects magnetism through anomalies at zero bias--generally with Fano line shapes--owing to the Kondo screening of the magnetic impurity bridging the contact. A full atomic-level understanding of this nutshell many-body system is of the… (More)

- Volker L Deringer, Wei Zhang, +4 authors Richard Dronskowski
- Angewandte Chemie
- 2014

Despite its simple chemical constitution and unparalleled technological importance, the phase-change material germanium telluride (GeTe) still poses fundamental questions. In particular, the bonding mechanisms in amorphous GeTe have remained elusive to date, owing to the lack of suitable bond-analysis tools. Herein, we introduce a bonding indicator for… (More)

- Yan Li, Dinesh Subramaniam, +10 authors Riccardo Mazzarello
- Advanced materials
- 2013

The zigzag edges of graphene on Ir(111) are studied by ab initio simulations and low-temperature scanning tunneling spectroscopy, providing information about their structural, electronic, and magnetic properties. No edge state is found to exist, which is explained in terms of the interplay between a strong geometrical relaxation at the edge and a… (More)

- Jean Yves Raty, Wei Zhang, +4 authors Matthias Wuttig
- Nature communications
- 2015

Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it leads to a drift in the electrical resistance, which hinders the development of ultrahigh density storage devices. Here we elucidate the aging process in amorphous GeTe, a prototypical phase-change material, by advanced numerical simulations, photothermal deflection… (More)