218 citations · 2k across the 35 of their papers we have counts for
28 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Ultrafast nonadiabatic phonon renormalization in photoexcited single-layer MoS
Nina Girotto, Fabio Caruso, Dino Novko
Comprehending nonequilibrium electron-phonon dynamics at the microscopic level and at the short time scales is one of the main goals in condensed matter physics. Effective temperat…
Quantum theory of light-driven coherent lattice dynamics
Fabio Caruso, Marios Zacharias
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of…
Direct view of phonon dynamics in atomically thin MoS
Tristan L. Britt, Qiuyang Li, Laurent P. René de Cotret +7
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D)…
Properties and challenges of hot-phonon physics in metals: MgB and other compounds
Emmanuele Cappelluti, Fabio Caruso, Dino Novko
The ultrafast dynamics of electrons and collective modes in systems out of equilibrium is crucially governed by the energy transfer from electronic degrees of freedom, where the en…
Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
Fabio Caruso, Dino Novko
The advent of pump-probe spectroscopy techniques paved the way to the exploration of the ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorpti…
Hybrid excitations at the interface between a MoS monolayer and organic molecules: a first-principles study
Ignacio Gonzalez Oliva, Fabio Caruso, Pasquale Pavone +1
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS monolayer and the -conjugate mo…
Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
Fabio Caruso, Maximilian Schebek, Yiming Pan +2
By enabling control of valley degrees of freedom in transition-metal dichalcogenides, valley-selective circular dichroism has become a key concept in valleytronics. In this manuscr…
Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
Marios Zacharias, Hélène Seiler, Fabio Caruso +4
Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full mome…
Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
Marios Zacharias, Hélène Seiler, Fabio Caruso +4
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitativ…
Nonequilibrium Lattice Dynamics in Monolayer MoS2
Fabio Caruso
The coupled nonequilibrium dynamics of electrons and phonons in monolayer MoS2 is investigated by combining first-principles calculations of the electron-phonon and phonon-phonon i…
Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
Fabio Caruso, Dino Novko, Claudia Draxl
Time- and angle-resolved photoemission spectroscopy (tr-ARPES) constitutes a powerful tool to inspect the dynamics and thermalization of hot carriers. The identification of the pro…
Thermally-Enhanced Fröhlich Coupling in SnSe
Fabio Caruso, Maria Troppenz, Santiago Rigamonti +1
To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phon…
Ultrafast Hot Phonon Dynamics in MgB Driven by Anisotropic Electron-Phonon Coupling
D. Novko, F. Caruso, C. Draxl +1
The zone-center modes play a crucial role in MgB, controlling the scattering mechanisms in the normal state as well the superconducting pairing. Here, we demonstrate v…
Many-body calculations of plasmon and phonon satellites in angle-resolved photoelectron spectra using the cumulant expansion approach
Fabio Caruso, Carla Verdi, Feliciano Giustino
The interaction of electrons with crystal lattice vibrations (phonons) and collective charge-density fluctuations (plasmons) influences profoundly the spectral properties of solids…
Phonon-assisted damping of plasmons in three- and two-dimensional metals
Fabio Caruso, Dino Novko, Claudia Draxl
We investigate the effects of crystal lattice vibrations on the dispersion of plasmons. The loss function of the homogeneous electron gas (HEG) in two and three dimensions is evalu…
Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2
Fabio Caruso, Carla Verdi, Samuel Poncé +1
We develop a first-principles approach based on many-body perturbation theory to investigate the effects of the interaction between electrons and carrier plasmons on the electronic…
Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
Fabio Caruso, Moritz Hoesch, Philipp Achatz +4
We report evidence of a non-adiabatic Kohn anomaly in boron-doped diamond, using a joint theoretical and experimental analysis of the phonon dispersion relations. We demonstrate th…
Origin of the crossover from polarons to Fermi liquids in transition metal oxides
C. Verdi, F. Caruso, F. Giustino
Transition metal oxides (TMOs) host a wealth of exotic phenomena ranging from charge, orbital, and magnetic order to nontrivial topological phases and superconductivity. In order t…
Theory of electron-plasmon coupling in semiconductors
Fabio Caruso, Feliciano Giustino
The ability to manipulate plasmons is driving new developments in electronics, optics, sensing, energy, and medicine. Despite the massive momentum of experimental research in this…
The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas
Fabio Caruso, Feliciano Giustino
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based…
On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
Branko Gumhalter, Vjekoslav Kovač, Fabio Caruso +2
Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been…
Piecewise linearity in the approximation for accurate quasiparticle energy predictions
Matthias Dauth, Fabio Caruso, Stephan Kümmel +1
We identify the deviation from the straight line error (DSLE) -- i.e., the spurious non-linearity of the total energy as a function of fractional particle number -- as the main sou…
Band structures of plasmonic polarons
Fabio Caruso, Henry Lambert, Feliciano Giustino
Using state-of-the-art many-body calculations based on the `GW plus cumulant' approach, we show that electron-plasmon interactions lead to the emergence of plasmonic polaron bands…