Publications (72)
Anharmonic phonons in few layer MoS$_2$: Raman spectroscopy of ultra low energy compression and shear modes
Mohamed Boukhicha, Matteo Calandra, Marie-Aude Measson +2
Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
Thibault Sohier, Matteo Calandra, Francesco Mauri
Anharmonic suppression of Charge density wave in 2H-NbS$_2$
Maxime Leroux, Mathieu Le Tacon, Matteo Calandra +6
Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
Thibault Sohier, Matteo Calandra, Francesco Mauri
Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2
Matteo Calandra
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
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
Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
Ion Errea, Matteo Calandra, Chris J . Pickard +7
High T$_c$ superconductivity in superhard diamond-like BC$_{5}$
Matteo Calandra, Francesco Mauri
Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory
Matteo Calandra, Francesco Mauri
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
Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
Ifeanyi John Onuorah, Pietro BonfÃ, Roberto De Renzi +4
Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe$\_2$ under pressure
Maxime Leroux, Ion Errea, Mathieu Le Tacon +7
Chemically-exfoliated single-layer MoS$_2$ : stability, lattice dynamics and catalytic adsorption from first principles
Matteo Calandra
Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
Cheol-Hwan Park, Nicola Bonini, Thibault Sohier +5
High-$T_c$ superconductivity in weakly electron-doped HfNCl
Betül Pamuk, Francesco Mauri, Matteo Calandra
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
Electron-phonon coupling and phonon self-energy in MgB$_2$: do we really understand MgB$_2$ Raman spectra ?
Matteo Calandra, Francesco Mauri
Charge density wave and spin $1/2$ insulating state in single layer 1T-NbS$_2$
Cesare Tresca, Matteo Calandra
Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
Thomas Brumme, Matteo Calandra, Francesco Mauri
Anharmonic phonon frequency shift in MgB2
Michele Lazzeri, Matteo Calandra, 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
Exponential localization of Wannier functions in insulators
Christian Brouder, Gianluca Panati, Matteo Calandra +2
Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
A. Marco Saitta, Michele Lazzeri, Matteo Calandra +1
How to make graphene superconducting
Gianni Profeta, Matteo Calandra, Francesco Mauri
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
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
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
Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
Francesco Stellato, Matteo Calandra, Francesco D'Acapito +4
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
The Raman fingerprint of rhombohedral graphite
Abderrezak Torche, Francesco Mauri, Jean-Christophe Charlier +1
Density functional theory description of hole-trapping in SiO$_2$: a successful self-interaction-corrected approach
Mayeul d'Avezac, Matteo Calandra, Francesco Mauri
Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
Felix Herziger, Matteo Calandra, Paola Gava +4
Electrochemical doping of few layer ZrNCl from first-principles: electronic and structural properties in field-effect configuration
Thomas Brumme, Matteo Calandra, Francesco Mauri
Anharmonic effects in atomic hydrogen: superconductivity and lattice dynamical stability
Miguel Borinaga, Ion Errea, Matteo Calandra +2
Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures
Hugo Henck, Zeineb Ben Aziza, Debora Pierucci +13
Effect of doping on lattice instabilities of single-layer 1H-TaS2
Oliver R. Albertini, Amy Y. Liu, Matteo Calandra
Electron-phonon coupling and electron self-energy in electron-doped graphene: calculation of angular resolved photoemission spectra
Matteo Calandra, Francesco Mauri
Competition between exchange-driven dimerization and magnetism in diamond(111)
Betül Pamuk, Matteo Calandra
Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach
Matteo Calandra, Gianni Profeta, Francesco Mauri
Electronic structure of heavily-doped graphene: the role of foreign atom states
Matteo Calandra, Francesco Mauri
Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra
Amélie Juhin, Frank De Groot, György Vankó +2
Dissociation products and structures of solid H2S at strong compression
Yinwei Li, Lin Wang, Hanyu Liu +11
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 low energy anomaly in CaC$_6$
Matteo D'Astuto, Matteo Calandra, N. Bendiab +10
Phonon dispersion and lifetimes in MgB2
Abhay Shukla, Matteo Calandra, Matteo d'Astuto +9
Field-effect-driven half-metallic multilayer graphene
Jacopo Baima, Francesco Mauri, Matteo Calandra
Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
Guilherme A. Ribeiro, Lorenzo Paulatto, Raffaello Bianco +3
Quest for high Tc in layered structures: the case of LiB
Matteo Calandra, Aleksey N. Kolmogorov, Stefano Curtarolo
Flat Electronic Bands in Long Sequences of Rhombohedral-stacked Multilayer Graphene
Hugo Henck, Jose Avila, Zeineb Ben Aziza +15
Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
Aleksey N. Kolmogorov, Matteo Calandra, Stefano Curtarolo
Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
Maria Hellgren, Jacopo Baima, Raffaello Bianco +3
From antiferromagnetism to d-wave superconductivity in the 2D t-J model
Matteo Calandra, Sandro Sorella
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Lorenzo Monacelli, Ion Errea, Matteo Calandra +1
Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
Oana Bunau, Matteo Calandra
Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe$_2$
Matteo Calandra, I. I. Mazin, Francesco Mauri
Effects of magnetism and doping on the electron-phonon coupling in BaFe$_{2}$As$_{2}$
Lilia Boeri, Matteo Calandra, Igor I. Mazin +2
Anharmonic effects in MgB2? A comparative inelastic X-ray scattering and Raman study
Matteo d'Astuto, Matteo Calandra, Stephanie Reich +7
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
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
Quantum enhancement of charge density wave in NbS$_2$ in the 2D limit
Raffaello Bianco, Ion Errea, Lorenzo Monacelli +2
Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
Thibault Sohier, Matteo Calandra, Cheol-Hwan Park +3
Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles
Betül Pamuk, Jacopo Baima, Francesco Mauri +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