FM
Francesco Mauri
cond-mat.mtrl-scicond-mat.mes-hallcond-mat.supr-concond-mat.str-elcond-mat.othercond-matmtrl-thphysics.comp-phgrapheneModels, Chemical
On Valency
published · living versionsW_w2qr2hvu·v1 · currentpublished
Optical Phonons in Carbon Nanotubes: Kohn Anomalies, Peierls Distortions and Dynamic Effects
with Stefano Piscanec, Michele Lazzeri, John Robertson, Andrea Carlo Ferrari
1 version
W_87vup68d·v1published
Preprints & journals
231 papers in the corpus · 1993–2026Unified description of exciton, phonon and plasmon dispersions in 2D materials from an optical conductivity approximation2609.29789v1 · Alberto Guandalini, Andrea Ferretti, Daniele Varsano et al.2026 · 0 citationsarXiv
Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study2609.03486v1 · Merlin M'eheut (IMPMC), Michele Lazzeri (IMPMC), Etienne Balan et al.2026 · 161 citationsChemical Geology, 2009, 258 (1-2), pp.28-37
The principle of detailed balance between electrons and phonons in presence of excitonic effects2608.23403v2 · Alberto Guandalini, Giovanni Caldarelli, Francesco Mauri et al.2026 · 0 citationsarXiv
Effective single particle picture for anharmonic lattice dynamics: a Rosetta stone for electronic and ionic response2608.05068v1 · Giovanni Caldarelli, Francesco Mauri2026 · 0 citationsarXiv
Frequency-dependent electron-phonon coupling and vibrational responses in tight-binding and continuous Dirac models with nuclear velocity correction2607.20117v1 · Paolo Fachin, Francesco Macheda, Paolo Barone et al.2026 · 0 citationsarXiv
Exciton dispersion fine structure and deep ultraviolet optical conductivity of freestanding two-dimensional h-BN.42270674 · Hong, Jinhua, Guandalini, Alberto, Wu, Weibin et al.2026 · 0 citationsNature communications. 2026;17(1)
Non-adiabatic Ehrenfest dynamics with norm-conserving and ultra-soft pseudo-potentials with nuclear velocity corrections on the atomic orbitals within the Projector Augmented Wave Method framework2606.06185v1 · Paolo Fachin, Francesco Macheda, Paolo Barone et al.2026 · 0 citationsarXiv
Role of ionic quantum-anharmonic fluctuations on the bond length alternation and giant piezoelectricity of conjugated polymers2603.14472v1 · Stefano Paolo Villani, Lorenzo Monacelli, Paolo Barone et al.2026 · 0 citationsarXiv
Free energy barrier and thermal-quantum behavior of sliding bilayer graphene.41358584 · Nery, Jean Paul, Monacelli, Lorenzo, Mauri, Francesco2026 · 3 citationsPhysical chemistry chemical physics : PCCP. 2026;28(1):707-714
Raman fingerprint of high-temperature superconductivity in compressed hydrides2511.10784v1 · Philip Dalladay-Simpson, Guglielmo Marchese, Zi-Yu Cao et al.2025 · 0 citationsarXiv
Ultraviolet optical conductivity, exciton fine-structure and dispersion of freestanding monolayer h-BN2510.08397v1 · Jinhua Hong, Alberto Guandalini, Weibin Wu et al.2025 · 0 citationsarXiv
Excitonic Effects in Phonons: Reshaping the Graphene Kohn Anomalies and Lifetimes.40929203 · Guandalini, Alberto, Macheda, Francesco, Caldarelli, Giovanni et al.2025 · 2 citationsPhysical review letters. 2025;135(7):076401
Temperature-invariant crystal-glass heat conduction: From meteorites to refractories.40643977 · Simoncelli, Michele, Fournier, Daniele, Marangolo, Massimiliano et al.2026 · 11 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(28):e2422763122
Infrared markers of topological phase transitions in quantum spin Hall insulators.41112507 · Fachin, Paolo, Macheda, Francesco, Barone, Paolo et al.2025 · 7 citationsnpj computational materials. 2025;11(1):307
Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions2412.18482v2 · Changpeng Lin, Samuel Ponc'e, Francesco Macheda et al.2024 · 1 citationPRX Energy 5, 013012 (2026)
Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions2410.22889v5 · Giovanni Caldarelli, Alberto Guandalini, Francesco Macheda et al.2024 · 3 citationsPhysical Review B 111, 075137 (2025)
High- and low-energy many-body effects of graphene in a unified approach2409.17645v3 · Alberto Guandalini, Giovanni Caldarelli, Francesco Macheda et al.2024 · 4 citationsarXiv
Beyond Gaussian fluctuations of quantum anharmonic nuclei. The case of rotational degrees of freedom2407.14131v2 · Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri2024 · 5 citationsarXiv
First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems2407.09188v2 · Francesco Macheda, Paolo Barone, Francesco Mauri2024 · 11 citationsarXiv
Beyond Gaussian fluctuations of quantum anharmonic nuclei2407.03802v1 · Antonio Siciliano, Lorenzo Monacelli, Francesco Mauri2024 · 6 citationsarXiv
Direct observation of the vanishing EELS cross section in graphene2406.02998v3 · Alberto Guandalini, Ryosuke Senga, Yung-Chang Lin et al.2024 · 0 citationsarXiv
Temperature-invariant heat conductivity from compensating crystalline and glassy transport: from the Steinbach meteorite to furnace bricks2405.13161v1 · Michele Simoncelli, Daniele Fournier, Massimiliano Marangolo et al.2024 · 6 citationsarXiv
Quantized Born Effective charges as probes for the topological phase transition in the Haldane and Kane-Mele models2404.18329v4 · Paolo Fachin, Francesco Macheda, Paolo Barone et al.2024 · 0 citationsarXiv
Ab-initio Van der Waals electrodynamics: polaritons and electron scattering from plasmons and phonons in BN-capped graphene2403.14322v2 · Francesco Macheda, Francesco Mauri, Thibault Sohier2024 · 6 citationsPhys. Rev. B 110, 115407 (2024)
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice2403.09238v1 · Marco Cherubini, Lorenzo Monacelli, Bingjia Yang et al.2024 · 0 citationsarXiv
Infrared Resonance Raman of Bilayer Graphene: Signatures of Massive Fermions and Band Structure on the 2D Peak.38306119 · Graziotto, Lorenzo, Macheda, Francesco, Venanzi, Tommaso et al.2024 · 21 citationsNano letters. 2024;24(6):1867-1873
Excitonic Effects in Energy-Loss Spectra of Freestanding Graphene.38088831 · Guandalini, Alberto, Senga, Ryosuke, Lin, Yung-Chang et al.2023 · 14 citationsNano letters. 2023;23(24):11835-11841
Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement2310.09188v2 · Lorenzo Graziotto, Francesco Macheda, Thibault Sohier et al.2023 · 11 citationsarXiv
Giant piezoelectricity driven by Thouless pump in conjugated polymers2308.16070v3 · Stefano Paolo Villani, Marco Campetella, Paolo Barone et al.2023 · 7 citationsarXiv
Electronic structure and lattice dynamics of 1T-VSe: origin of the 3D-CDW2307.15392v1 · Josu Diego, D. Subires, A. H. Said et al.2023 · 0 citationsarXiv
EPIq : an open-source software for the calculation of electron-phonon interaction related properties2306.15462v2 · Giovanni Marini, Guglielmo Marchese, Gianni Profeta et al.2023 · 32 citationsarXiv
Probing Enhanced Electron-Phonon Coupling in Graphene by Infrared Resonance Raman Spectroscopy.37418733 · Venanzi, Tommaso, Graziotto, Lorenzo, Macheda, Francesco et al.2023 · 24 citationsPhysical review letters. 2023;130(25):256901
Large impact of phonon lineshapes on the superconductivity of solid hydrogen2303.07962v3 · \DJor\dje Dangi'c, Lorenzo Monacelli, Raffaello Bianco et al.2023 · 22 citationsarXiv
Born effective charges and vibrational spectra in super and bad conducting metals2303.00741v5 · Guglielmo Marchese, Francesco Macheda, Luca Binci et al.2023 · 15 citationsNaturePhysics 20 (2024) 88-94
Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion2301.08628v3 · Antonio Siciliano, Lorenzo Monacelli, Giovanni Caldarelli et al.2023 · 21 citationsarXiv
Thermal conductivity of glasses: first-principles theory and applications.38666060 · Simoncelli, Michele, Mauri, Francesco, Marzari, Nicola2024 · 75 citationsnpj computational materials. 2023;9(1):106
Electron-phonon interaction and phonons in 2d doped semiconductors2212.12237v2 · Francesco Macheda, Thibault Sohier, Paolo Barone et al.2022 · 21 citationsarXiv
Electron-Phonon Interaction and Longitudinal-Transverse Phonon Splitting in Doped Semiconductors.36374700 · Macheda, Francesco, Barone, Paolo, Mauri, Francesco2022 · 30 citationsPhysical review letters. 2022;129(18):185902
Thermal conductivity of glasses above the plateau: first-principles theory and applications2209.11201v1 · Michele Simoncelli, Francesco Mauri, Nicola Marzari2022 · 1 citationarXiv
Gate-Tunable Magnetism and Giant Magnetoresistance in Suspended Rhombohedral-Stacked Few-Layer Graphene.35715214 · Lee, Yongjin, Che, Shi, Velasco, Jairo et al.2022 · 32 citationsNano letters. 2022;22(13):5094-5099
Non-perturbative Green's function method to determine the electronic spectral function due to electron-phonon interactions: Application to a graphene model from weak to strong coupling2203.11289v2 · Jean Paul Nery, Francesco Mauri2022 · 7 citationsarXiv
Quantum phase diagram of high-pressure hydrogen2202.05740v2 · Lorenzo Monacelli, Michele Casula, Kosuke Nakano et al.2022 · 66 citationsarXiv
Many-body Green's function approach to lattice thermal transport2202.02246v2 · Giovanni Caldarelli, Michele Simoncelli, Nicola Marzari et al.2022 · 91 citationsarXiv
Wigner formulation of thermal transport in solids2112.06897v2 · Michele Simoncelli, Nicola Marzari, Francesco Mauri2021 · 234 citationsarXiv
The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration.34773945 · Cherubini, Marco, Monacelli, Lorenzo, Mauri, Francesco2021 · 17 citationsThe Journal of chemical physics. 2021;155(18):184502
Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains.34664958 · Romanin, Davide, Monacelli, Lorenzo, Bianco, Raffaello et al.2021 · 30 citationsThe journal of physical chemistry letters. 2021;12(42):10339-10345
The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects.34049302 · Monacelli, Lorenzo, Bianco, Raffaello, Cherubini, Marco et al.2021 · 260 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2021;33(36)
Intrinsic vibrational angular momentum from non-adiabatic effects in non-collinear magnetic molecules2104.11089v1 · Oliviero Bistoni, Francesco Mauri, Matteo Calandra2021 · 24 citationsarXiv
Anomalous High-Temperature Superconductivity in YH6.33751670 · Troyan, Ivan A, Semenok, Dmitrii V, Kvashnin, Alexander G et al.2021 · 472 citationsAdvanced materials (Deerfield Beach, Fla.). 2021;33(15):e2006832
van der Waals driven anharmonic melting of the 3D charge density wave in VSe2.33500397 · Diego, Josu, Said, A H, Mahatha, S K et al.2021 · 66 citationsNature communications. 2021;12(1):598
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