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most citedAdvanced capabilities for materials modelling with Quantum ESPRESSO

7.7k citations

Showing 2017 · cond-mat.mtrl-sciShow all

14 papers · 2 filters

cond-mat.mtrl-sci2017★ 11 cited

Interplay of Stimulated Emission and Fluorescence Resonance Energy Transfer in Electrospun Light-Emitting Fibers

Lech Sznitko, Luigi Romano, Andrea Camposeo +4

Concomitant amplified spontaneous emission (ASE) and Förster resonance energy transfer (FRET) are investigated in electrospun light-emitting fibers. Upon dye-doping with a proper F…

cond-mat.mtrl-sci2017★ 22 cited

Current trends in the physics of nanoscale friction

N. Manini, G. Mistura, G. Paolicelli +2

Tribology, which studies surfaces in contact and relative motion, includes friction, wear, and lubrication, straddling across different fields: mechanical engineering, materials sc…

cond-mat.mtrl-sci2017★ 7 cited

Perfecting the Growth and Transfer of Large Single-Crystal CVD Graphene: A Platform Material for Optoelectronic Applications

Vaidotas Miseikis, Shaohua Xiang, Stefano Roddaro +2

In this work we demonstrate the synthesis of millimetre-sized single-crystals of graphene, achievable in a commercially-available cold-wall CVD reactor, and several different appro…

cond-mat.mtrl-sci2017★ 7.7k cited

Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi, O. Andreussi, T. Brumme +47

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…

cond-mat.mtrl-sci2017★ 63 cited

Koopmans-compliant spectral functionals for extended systems

Ngoc Linh Nguyen, Nicola Colonna, Andrea Ferretti +1

Koopmans-compliant functionals have been shown to provide accurate spectral properties for molecular systems; this accuracy is driven by the generalized linearization condition imp…

cond-mat.mtrl-sci2017★ 15 cited

Atomic and Electronic Structure of Si Dangling Bonds in Quasi-Free-Standing Monolayer Graphene

Yuya Murata, Tommaso Cavallucci, Valentina Tozzini +7

Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. I…

cond-mat.mtrl-sci2017★ 51 cited

Li-intercalated Graphene on SiC(0001): an STM study

Sara Fiori, Yuya Murata, Stefano Veronesi +3

We present a systematical study via scanning tunneling microscopy (STM) and low-energy electron diffraction (LEED) on the effect of the exposure of Lithium (Li) on graphene on sili…

cond-mat.mtrl-sci2017★ 12 cited

Electrostatic mechanophores in tuneable light-emitting piezo-polymer nanowires

Luana Persano, Andrea Camposeo, Aleksandr V. Terentjevs +4

Electromechanical coupling through piezoelectric polymer chains allows the emission of organic molecules in active nanowires to be tuned. This effect is evidenced by highly bendabl…

cond-mat.mtrl-sci2017★ 41 cited

U(1)SU(2) Gauge Invariance Made Simple for Density Functional Approximations

S. Pittalis, G. Vignale, F. G. Eich

A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework t…

cond-mat.mtrl-sci2017★ 21 cited

Electronic Structure Evolution during the Growth of Graphene Nanoribbons on Au(110)

Ada Della Pia, Giulia Avvisati, Oualid Ourdjini +6

Surface-assisted polymerization of molecular monomers into extended chains can be used as the seed of graphene nanoribbon (GNR) formation, resulting from a subsequent cyclo-dehydro…

cond-mat.mtrl-sci2017★ 396 cited

Photo-Induced Bandgap Renormalization Governs the Ultrafast Response of Single-Layer MoS2

Eva A. A. Pogna, Margherita Marsili, Domenico De Fazio +9

Transition metal dichalcogenides (TMDs) are emerging as promising two-dimensional (2d) semiconductors for optoelectronic and flexible devices. However, a microscopic explanation of…

cond-mat.mtrl-sci2017★ 15 cited

Bonds, lone pairs, and shells probed by means of on-top dynamical correlations

Stefano Pittalis, Daniele Varsano, Alain Delgado +1

The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Sin…

cond-mat.mtrl-sci2017★ 7 cited

Fermionic correlations as metric distances: a useful tool for materials science

Simone Marocchi, Stefano Pittalis, Irene D'Amico

We introduce a rigorous, physically appealing, and practical way to measure distances between exchange-only correlations of interacting many-electron systems, which works regardles…

cond-mat.mtrl-sci2017★ 84 cited

Plasmonic properties of refractory titanium nitride

Alessandra Catellani, Arrigo Calzolari

The development of plasmonic and metamaterial devices requires the research of high-performance materials, alternative to standard noble metals. Renewed as refractory stable compou…