374 citations · 2.1k across the 30 of their papers we have counts for
15 papers · 1 filter
Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
Nina Girotto Erhardt, Aloïs Castellano, J. P. Alvarinhas Batista +4
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman…
Lattice thermal conductivity in the anharmonic overdamped regime
Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco +2
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian linesh…
Non-perturbative theory of the electron-phonon coupling and its first-principles implementation
Raffaello Bianco, Ion Errea
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contrib…
The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
Lorenzo Monacelli, Raffaello Bianco, Marco Cherubini +3
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the ma…
Phonon collapse and van der Waals melting of the 3D charge density wave of VSe
Josu Diego, A. H. Said, S. K. Mahatha +7
Among transition metal dichalcogenides (TMDs), VSe is considered to develop a purely 3-dimensional (3D) charge-density wave (CDW) at T=110 K. Here, by means of high res…
Theory of the thickness dependence of the charge density wave transition in 1T-TiTe
Jianqiang Sky Zhou, Raffaello Bianco, Lorenzo Monacelli +3
Most metallic transition metal dichalcogenides undergo charge density wave (CDW) instabilities with similar or identical ordering vectors in bulk and in single layer, albeit with d…
Anharmonic melting of the charge density wave in single-layer TiSe2
Jianqiang Sky Zhou, Lorenzo Monacelli, Raffaello Bianco +3
Low dimensional systems with a vanishing band-gap and a large electron-hole interaction have been proposed to be unstable towards exciton formation. As the exciton binding energy i…
Strong anharmonicity and high thermoelectric efficiency in high temperature SnS from first-principles
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
SnS and SnSe are isoelectronic materials with a common phase diagram. Recently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cm…
Quantum enhancement of charge density wave in NbS in the 2D limit
Raffaello Bianco, Ion Errea, Lorenzo Monacelli +2
At ambient pressure, bulk 2H-NbS displays no charge density wave instability at odds with the isostructural and isoelectronic compounds 2H-NbSe, 2H-TaS and 2H-TaSe,…
Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli +5
Since 2014 the layered semiconductor SnSe in the high-temperature Cmcm phase is known to be the most efficient thermoelectric material. Making use of first-principles calculations…
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
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure and phases by…
Anharmonic phonon spectra of PbTe and SnTe in the self-consistent harmonic approximation
Guilherme A. Ribeiro, Lorenzo Paulatto, Raffaello Bianco +3
At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature s…
Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
Maria Hellgren, Jacopo Baima, Raffaello Bianco +3
We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2. In contrast to local ap…
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
The self-consistent harmonic approximation is an effective harmonic theory to calculate the free energy of systems with strongly anharmonic atomic vibrations, and its stochastic im…
How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
Raffaello Bianco, Raffaele Resta, Ivo Souza
The anomalous Hall conductivity of "dirty" ferromagnetic metals is dominated by a Berry-phase contribution which is usually interpreted as an intrinsic property of the Bloch electr…