48 citations · 75 across the 15 of their papers we have counts for
17 papers
Unified description of exciton, phonon and plasmon dispersions in 2D materials from an optical conductivity approximation
Alberto Guandalini, Andrea Ferretti, Daniele Varsano +2
The modified Coulomb interaction in two-dimensional (2D) materials gives rise to unique, non-analytic low-momentum dispersions of excitons, phonons, and plasmons. Here, we describe…
Two-phonon pairing and superconductivity in
Antonio Santacesaria, Cristiano Muzzi, Maria Eleonora Temperini +3
We explore the possibility that the two-phonon pairing mechanism proposed by Ngai can explain superconductivity in doped strontium titanate (STO). The two-phonon deformation potent…
Frequency-dependent electron-phonon coupling and vibrational responses in tight-binding and continuous Dirac models with nuclear velocity correction
Paolo Fachin, Francesco Macheda, Paolo Barone +1
The nuclear motion induces in the electronic atomic orbitals a nuclear-velocity-dependent phase (also known as electron-translation factor), which modifies the effective Hamiltonia…
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 framework
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We derive the first-principles Ehrenfest molecular dynamics describing non-adiabatic processes with the inclusion of the nuclear-velocity-dependent phases (also known as electron-t…
Interfacial properties of MoS2 thin films grown on functional substrates
Hafiz Sami Ur Rehman, Nunzia Coppola, Alice Galdi +8
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify ma…
Substrate induced optimization of the Electrocatalytic Hydrogen Evolution Reaction (HER) performances of MoS2 thin film
Hafiz Sami-Ur-Rehman, Arpana Singh, Nunzia Coppola +11
Molybdenum disulfide (MoS2) has emerged as a promising, cost-effective catalyst for hydrogen production via water splitting. We investigate the structural and electrocatalytic prop…
Raman fingerprint of high-temperature superconductivity in compressed hydrides
Philip Dalladay-Simpson, Guglielmo Marchese, Zi-Yu Cao +5
The discovery of high-temperature superconductivity in hydrogen-rich compounds under extreme pressures has prompted great excitement, intense research, but also debate over the pas…
Spin-dependent anisotropic electron-phonon coupling in KTaO
Giulia Venditti, Francesco Macheda, Paolo Barone +2
KTaO (KTO) is an incipient ferroelectric, characterized by a softening of the lowest transverse optical (TO) mode with decreasing temperature. Cooper pairing in the recently di…
Infrared markers of topological phase transitions in quantum spin Hall insulators
Paolo Fachin, Francesco Macheda, Paolo Barone +1
Using first principles techniques, we show that infrared optical response can be used to discriminate between the topological and the trivial phases of two-dimensional quantum spin…
Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high spin AgIII
Daniel Jezierski, Wojciech Grochala
Based on theoretical calculations, we introduce a new AgIIAgIIIF5 monoclinic polymorph with a rare high spin AgIII. Our analysis of the experimental xray diffraction data available…
How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
Adrián Gómez Pueyo, Jazmín Aragón Sánchez, Ilya Degtev +11
We use density functional theory calculations to characterize the early stages of fluorination of silver's (100) and (110) surfaces. In the Ag(100) surface, the hollow site is the…
Universal symmetry-protected persistent spin textures in nonmagnetic solids
Berkay Kilic, Sergio Alvarruiz, Evgenii Barts +3
The significance of Mendeleev's periodic table extends beyond the classification of elements; it lies in its remarkable predictive power for discovering new elements and properties…
First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems
Francesco Macheda, Paolo Barone, Francesco Mauri
Within the context of first principles techniques we present a theoretical and computational framework to quickly determine, at finite momentum, the self-consistent (longitudinal)…
Direct observation of the vanishing EELS cross section in graphene
Alberto Guandalini, Ryosuke Senga, Yung-Chang Lin +5
In transmission electron energy-loss spectroscopy, the cross section in 2D is quenched by kinematic effects once the momentum transfer becomes smaller than a critical value set by…
Quantized Born Effective charges as probes for the topological phase transition in the Haldane and Kane-Mele models
Paolo Fachin, Francesco Macheda, Paolo Barone +1
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the H…
Born effective charges and vibrational spectra in super and bad conducting metals
Guglielmo Marchese, Francesco Macheda, Luca Binci +3
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interac…
Polarization dependence of the third-harmonic generation in multiband superconductors
T. Cea, P. Barone, C. Castellani +1
In a superconductor the third-harmonic generation (THG) of a strong THz pulse is enhanced below Tc by the resonant excitation of lattice-modulated charge fluctuations (LCF), which…