Latest results

2024

Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach

Giovanni Marini, Matteo Calandra, Pierluigi Cudazzo, arXiv:2402.03826

Theory of infrared double-resonance Raman spectrum in graphene: The role of the zone-boundary electron-phonon enhancement

L. Graziotto et al, Phys. Rev. B 109, 075420 (2024)

Electrical tuning of the magnetic properties of 2D magnets: the case of Cr2Ge2Te6

G. Menichetti, M. Calandra and M. Polini, arXiv:2312.02887

Infrared Resonance Raman of Bilayer Graphene: Signatures of Massive Fermions and Band Structure on the 2D Peak

L. Graziotto et al, Nano Lett. 24, 6, 1867–1873 (2024)

EPIq: An open-source software for the calculation of electron-phonon interaction related properties,

G. Marini et al, Computer Physics Communications 295, 108950 (2024)

Born effective charges and vibrational spectra in superconducting and bad conducting metals

G. Marchese et al, Nature Physics 20, 88–94 (2024)

Electronic structure and lattice dynamics of 1T-VSe2: origin of the 3D-CDW

J. Diego et al. Phys. Rev. B 109, 035133 (2024)

2023

Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe

S. Mocatti, G. Marini and M. Calandra, J. Phys. Chem. Lett. 2023, 14, 41, 9329–9334 (2023)

Electron-phonon driven charge density wave in CuTe

Marco Campetella, Giovanni Marini, Jianqiang Sky Zhou, and Matteo Calandra Phys. Rev. B 108, 024304 (2023)

Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity

Ludovica Zullo, Giovanni Marini, Tristan Cren, Matteo Calandra Nano Letters 23, 6658 (2023), Dataset available at 10.5281/zenodo.8385932

Dynamical effects on photoluminescence spectra from first principles: A many-body Green's function approach

P. Cudazzo, Phys. Rev. B 108, 165101 (2023)

Protection of Ising spin-orbit coupling in bulk misfit superconductors,

T. Samuely et al. Phys. Rev. B 108, L220501 (2023)

Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields

Luigi Ranalli, Carla Verdi, Lorenzo Monacelli, Georg Kresse, Matteo Calandra, Cesare Franchini, Advanced Quantum technologies 2200131 (2023)

Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy

T. Venanzi et al. Phys. Rev. Lett. 130, 256901 (2023)

Importance of measuring accurately LDOS maps using scanning tunneling spectroscopy in materials presenting atom-dependent charge order: the case of the correlated Pb/Si(111) single atomic layer

C. Tresca et al. Phys. Rev. B 107, 035125 (2023)

2022

Phonon mediated superconductivity in field-effect doped molybdenum dichalcogenides

Giovanni Marini and Matteo Calandra, 2D Materials 10, 015013 (2023)

Why Mercury is a superconductor

C. Tresca et al,. Phys. Rev. B 106, L180501 (2022)

Excitonic switching across a topological phase transition: From Mott-Wannier to Frenkel excitons in organic materials

D. Romanin, M. Calandra and A. Chin, Phys. Rev. B 106, 155122 (2022)

Giant quantum anharmonic effects on the stability, vibrational and optical properties of cyclo[4n+2]carbon

D. Romanin and M. Calandra, Carbon Trends 9, 100207 (2022)

High-Pressure Tuning of Magnon-Polarons in the Layered Antiferromagnet FePS3.

Amit Pawbake et al. ACS Nano 16, 12656 (2022)

Theory of ultrafast magnetization of nonmagnetic semiconductors with localized conduction bands

Giovanni Marini and Matteo Calandra, Phys. Rev. B 105, L220406 (2022)

Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals

Matteo Barborini, Matteo Calandra, Francesco Mauri, Ludger Wirtz, and Pierluigi Cudazzo, Phys. Rev. B 105, 075122 (2022)

2021

Light-Tunable Charge Density Wave Orders in and Single Layers

Giovanni Marini and Matteo Calandra, Phys. Rev. Lett. 127, 257401 (2021)

Polar magnetic metallic state in few-layer BiFeO3

Marco Campetella and Matteo, Calandra, Phys. Rev. B 104, 174111 (2021)

Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains

Davide Romanin, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri, Matteo Calandra, J. Phys. Chem. Lett., 12, 10339 (2021)

Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory

Giovanni Marini and Matteo Calandra, Physical Review B 104, 144103 (2021)

Charge density wave in single-layer Pb/Ge (111) driven by Pb-substrate exchange interaction

Cesare Tresca and Matteo Calandra, Physical Review B 104, 045126 (2021)

The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects

L Monacelli, R Bianco, M Cherubini, M Calandra, I Errea, F Mauri,Journal of Physics: Condensed Matter 33, 363001 (2021)

Intrinsic Vibrational Angular Momentum from Nonadiabatic Effects in Noncollinear Magnetic Molecules

Oliviero Bistoni, Francesco Mauri and Matteo Calandra, Physical Review Letters 126, 225703 (2021)

2D Monolayer of the 1T’Phase of Alloyed WSSe from Colloidal Synthesis

A Shahmanesh et al. The Journal of Physical Chemistry C 125, 11058 (2021)

Anomalous High‐Temperature Superconductivity in YH6

I.A. Troyan et al. Advanced Materials 33, 2006832 (2021)

Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking

Jean Paul Nery, M. Calandra and F.Mauri, 2D Materials 8, 035006 (2021)

Misfit Layer Compounds: A Platform for Heavily Doped 2D Transition Metal Dichalcogenides

R.T. Leriche, et al.Adv. Functional Materials, 31, 2007706 (2021)

Electronic structure of from a quasi-self-consistent approach

Maria Hellgren, Lucas Baguet, Matteo Calandra, Francesco Mauri, Ludger Wirtz, Phys. Rev. B 103, 075101 (2021)

Van der Waals driven anharmonic melting of the 3D charge density wave in VSe2

J. Diego et al., Nature Communications 12, 1 (2021)

Black metal hydrogen above 360 GPa driven by proton quantum fluctuations

L Monacelli, I Errea, M Calandra, F Mauri, Nature Physics 17, 63 (2021)

2020

Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2

JS Zhou, R Bianco, L Monacelli, I Errea, F Mauri, M Calandra, 2D Materials 7, 045032 (2020)

Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2

Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Francesco Mauri, and Ion Errea, Phys. Rev. Lett. 125, 106101 (2020)

Electronic structure of pristine and Ni-substituted from near edge x-ray absorption fine structure experiments and first-principles simulations

I. Timrov et al, Physical Review Research 2, 033265 (2021)

Long-range rhombohedral-stacked graphene through shear,

JP Nery, M Calandra, F Mauri,Nano letters 20, 5017 (2020)

Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2,

Jianqiang Sky Zhou, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri, Matteo Calandra ,Nano letters 20, 4809 (2020)

Thermal conductivity of Bi2Se3 from bulk to thin films: Theory and experiment,

Lorenzo Paulatto, Danièle Fournier, Massimiliano Marangolo, Mahmoud Eddrief, Paola Atkinson, Matteo Calandra, Phys. Rev. B 101, 205419 (2020)

Hybrid-functional electronic structure of multilayer graphene,

M Campetella, J Baima, NM Nguyen, L Maschio, F Mauri, M Calandra, Physical Review B 101, 165437 (2020)

Quantum crystal structure in the 250-kelvin superconducting lanthanum hydride,

I. Errea et al., Nature 578, 66 (2020)