Publications (119)
Raman spectroscopy as probe of nanometer-scale strain variations in graphene
Christoph Neumann, Sven Reichardt, Pedro Venezuela +9
Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
Thibault Sohier, Matteo Calandra, Francesco Mauri
Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
Thibault Sohier, Matteo Calandra, Francesco Mauri
Anharmonicity and the isotope effect in superconducting lithium at high pressures: a first-principles approach
Miguel Borinaga, Unai Aseginolaza, Ion Errea +3
Electronic and vibrational properties of $\textup{TiSe}_2$ in the charge-density wave phase from first principles
Raffaello Bianco, Matteo Calandra, Francesco Mauri
Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
Ion Errea, Matteo Calandra, Chris J . Pickard +7
Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory
Matteo Calandra, Francesco Mauri
Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
Ari P. Seitsonen, A. Marco Saitta, Tobias Wassmann +2
Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
Ifeanyi John Onuorah, Pietro BonfÃ, Roberto De Renzi +4
Optomechanical measurement of thermal transport in two-dimensional MoSe2 lattices
Nicolas Morell, Slaven Tepsic, Antoine Reserbat-Plantey +7
Hidden polymorphs drive the vitrification in B2O3
Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri +1
Giant Effective charges and Piezoelectricity in Gapped Graphene
Oliviero Bistoni, Paolo Barone, Emmanuele Cappelluti +2
High-$T_c$ superconductivity in weakly electron-doped HfNCl
Betül Pamuk, Francesco Mauri, Matteo Calandra
Ab-initio study of gap opening and screening effects in gated bilayer graphene
Paola Gava, Michele Lazzeri, A. Marco Saitta +1
Kohn anomalies and non-adiabaticity in doped carbon nanotubes
Nicolas Caudal, A. Marco Saitta, Michele Lazzeri +1
Electron-phonon coupling and phonon self-energy in MgB$_2$: do we really understand MgB$_2$ Raman spectra ?
Matteo Calandra, Francesco Mauri
Transport properties of graphene in the high-current limit
Amelia Barreiro, Michele Lazzeri, Joel Moser +2
Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
Thomas Brumme, Matteo Calandra, Francesco Mauri
Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass
Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul +4
Anharmonic phonon frequency shift in MgB2
Michele Lazzeri, Matteo Calandra, Francesco Mauri
Electronic structure calculations and molecular dynamics simulations with linear system-size scaling
Francesco Mauri, Giulia Galli
Density-Functional Theory of the nonlinear optical susceptibility: application to cubic semiconductors
Andrea Dal Corso, Francesco Mauri, Angel Rubio
Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K$_3$Picene
Gianluca Giovannetti, Michele Casula, Philipp Werner +2
Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
A. Marco Saitta, Michele Lazzeri, Matteo Calandra +1
Temperature dependent phonon renormalization in metallic nanotubes
V. Scardaci, S. Piscanec, Michele Lazzeri +3
Breakdown of optical phonons' splitting in two-dimensional materials
Thibault Sohier, Marco Gibertini, Matteo Calandra +2
First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
Ion Errea, Matteo Calandra, Francesco Mauri
Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of Li$_x$ZrNCl
Betül Pamuk, Jacopo Baima, Roberto Dovesi +2
Ab-initio theory of NMR chemical shifts in solids and liquids
Francesco Mauri, Bernd G. Pfrommer, Steven G. Louie
Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
Michele Casula, Matteo Calandra, Francesco Mauri
Universal enhancement of superconductivity in two dimensional semiconductors at low doping by electron-electron interaction
Matteo Calandra, Paolo Zoccante, Francesco Mauri
Exchange Enhancement of the Electron-Phonon Interaction: the Case of Weakly Doped Two-Dimensional Multivalley Semiconductors
Betul Pamuk, Paolo Zoccante, Jacopo Baima +2
Superconductivity in C6Ca
Matteo Calandra, Francesco Mauri
Phonon anharmonicities in graphite and graphene
Nicola Bonini, Michele Lazzeri, Nicola Marzari +1
The Raman fingerprint of rhombohedral graphite
Abderrezak Torche, Francesco Mauri, Jean-Christophe Charlier +1
Raman spectra of bilayer graphene to probe the electrostatic environment
Paola Gava, Michele Lazzeri, A. Marco Saitta +1
Optical Phonons in Carbon Nanotubes: Kohn Anomalies, Peierls Distortions and Dynamic Effects
Stefano Piscanec, Michele Lazzeri, John Robertson +2
First-principle study of excitonic self-trapping in diamond
Francesco Mauri, Roberto Car
Electrochemical doping of few layer ZrNCl from first-principles: electronic and structural properties in field-effect configuration
Thomas Brumme, Matteo Calandra, Francesco Mauri
First principles theory of the EPR g-tensor in solids: defects in quartz
Chris J. Pickard, Francesco Mauri
Phonon Linewidths and Electron Phonon Coupling in Nanotubes
Michele Lazzeri, S. Piscanec, Francesco Mauri +2
Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
Matteo Calandra, Gianni Profeta, Francesco Mauri
A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems
Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard +1
First-principles calculations of phonon frequencies, lifetimes and spectral functions from weak to strong anharmonicity: the example of palladium hydrides
Lorenzo Paulatto, Ion Errea, Matteo Calandra +1
Phonon dispersion and lifetimes in MgB2
Abhay Shukla, Matteo Calandra, Matteo d'Astuto +9
Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
Guilherme A. Ribeiro, Lorenzo Paulatto, Raffaello Bianco +3
Flat Electronic Bands in Long Sequences of Rhombohedral-stacked Multilayer Graphene
Hugo Henck, Jose Avila, Zeineb Ben Aziza +15
Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
Maria Hellgren, Jacopo Baima, Raffaello Bianco +3
Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations
Ludger Wirtz, Michele Lazzeri, Francesco Mauri +1
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Lorenzo Monacelli, Ion Errea, Matteo Calandra +1
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
Maxime Markov, Jelena Sjakste, Giuliana Barbarino +5
The Raman Fingerprint of Graphene
A. C. Ferrari, J. C. Meyer, V. Scardaci +8
Reducing the thermal conductivity of carbon nanotubes below the random isotope limit
Gabriel Stoltz, Natalio Mingo, Francesco Mauri
Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
Raffaello Bianco, Ion Errea, Lorenzo Paulatto +2
Electronic-enthalpy functional for finite systems under pressure
Matteo Cococcioni, Francesco Mauri, Gerbrand Ceder +1
Quantum Hydrogen-Bond Symmetrization and High-Temperature Superconductivity in Hydrogen Sulfide
Ion Errea, Matteo Calandra, Chris J. Pickard +7
Superconductivity from doping boron icosahedra
Matteo Calandra, Nathalie Vast, Francesco Mauri
Thermal transport in isotopically disordered carbon nanotubes
Gabriel Stoltz, Michele Lazzeri, Francesco Mauri
Phonon softening and superconductivity in tellurium under pressure
Francesco Mauri, Oleg Zakharov, Stefano de Gironcoli +2
First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
Thomas Brumme, Matteo Calandra, Francesco Mauri
High T$_c$ superconductivity in superhard diamond-like BC$_{5}$
Matteo Calandra, Francesco Mauri
Multiple plasmon resonances in naturally-occurring multiwall nanotubes: infrared spectra of chrysotile asbestos
Etienne Balan, Francesco Mauri, Celine Lemaire +4
High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
Raffaello Bianco, Ion Errea, Matteo Calandra +1
Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$\_2$ under pressure
Maxime Leroux, Ion Errea, Mathieu Le Tacon +7
Doped graphene as tunable electron-phonon coupling material
Claudio Attaccalite, Ludger Wirtz, Michele Lazzeri +2
Impact of the electron-electron correlation on phonon dispersions: failure of LDA and GGA functionals in graphene and graphite
Michele Lazzeri, Claudio Attaccalite, Ludger Wirtz +1
Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations
Francesco Tassone, Francesco Mauri, Roberto Car
Current-voltage characteristics of graphene devices: interplay between Zener-Klein tunneling and defects
Niels Vandecasteele, Amelia Barreiro, Michele Lazzeri +2
Magnetic response of carbon nanotubes from ab initio calculations
Miguel A. L. Marques, Mayeul d'Avezac, Francesco Mauri
Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
Cheol-Hwan Park, Nicola Bonini, Thibault Sohier +5
Zener tunneling in the electrical transport of quasi-metallic carbon nanotubes
Gaston Kané, Michele Lazzeri, Francesco Mauri
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
Theory of double-resonant Raman spectra in graphene: intensity and line shape of defect-induced and two-phonon bands
Pedro Venezuela, Michele Lazzeri, Francesco Mauri
Boosting electronic transport in carbon nanotubes by isotopic disorder
Niels Vandecasteele, Michele Lazzeri, Francesco Mauri
Born-Oppenheimer Breakdown in Graphene
Simone Pisana, Michele Lazzeri, Cinzia Casiraghi +4
Theory of resonant Raman scattering of tetrahedral amorphous carbon
Mickael Profeta, Francesco Mauri
Intercalant and intermolecular phonon assisted superconductivity in K-doped picene
Michele Casula, Matteo Calandra, Gianni Profeta +1
First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $α$-quartz to high-T$_c$ compounds
Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen +1
Structural relaxations around Ti, Cr and Fe impurities in alpha-Al2O3 probed by x-ray absorption near edge structure combined with first-principles calculations
Emilie Gaudry, Delphine Cabaret, Philippe Sainctavit +4
Spin and orbital magnetic response in metals: susceptibility and NMR shifts
Mayeul d'Avezac, Nicola Marzari, Francesco Mauri
How to make graphene superconducting
Gianni Profeta, Matteo Calandra, Francesco Mauri
X-ray Absorption Near-Edge Structure calculations with pseudopotentials. Application to K-edge in diamond and alpha-quartz
Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank +1
Charge density wave and superconducting dome in TiSe2 from electron-phonon interaction
Matteo Calandra, Francesco Mauri
Density-functional calculation of static screening in 2D materials: the long-wavelength dielectric function of graphene
Thibault Sohier, Matteo Calandra, Francesco Mauri
Anharmonic properties from a generalized third order ab~initio approach: theory and applications to graphite and graphene
Lorenzo Paulatto, Francesco Mauri, Michele Lazzeri
Coupled dynamics of electrons and phonons in metallic nanotubes: current saturation from hot phonons generation
Michele Lazzeri, Francesco Mauri
Nonlocal pseudopotentials and magnetic fields
Chris J. Pickard, Francesco Mauri
van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
Guillaume Ferlat, Maria Hellgren, François-Xavier Coudert +3
Density functional theory description of hole-trapping in SiO$_2$: a successful self-interaction-corrected approach
Mayeul d'Avezac, Matteo Calandra, Francesco Mauri
Large scale quantum simulations: C_60 impacts on a semiconducting surface
Giulia Galli, Francesco Mauri
Ab initio variational approach for evaluating lattice thermal conductivity
Giorgia Fugallo, Michele Lazzeri, Lorenzo Paulatto +1
Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
Felix Herziger, Matteo Calandra, Paola Gava +4
First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2
Michele Lazzeri, Francesco Mauri
Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
Miguel Borinaga, Ion Errea, Matteo Calandra +2
First-principles theory of the orbital magnetization
Davide Ceresoli, Uwe Gerstmann, Ari P. Seitsonen +1
Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra
Matteo Calandra, Francesco Mauri
Probing the doping in metallic and semiconducting carbon nanotubes by Raman and transport measurements
Anindya Das, A. K. Sood, A. Govindaraj +4
Electronic structure of heavily-doped graphene: the role of foreign atom states
Matteo Calandra, Francesco Mauri
Magnetic susceptibility of insulators from first principles
Francesco Mauri, Steven G. Louie
Dissociation products and structures of solid H2S at strong compression
Yinwei Li, Lin Wang, Hanyu Liu +11