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Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
Stefano Mocatti, Giovanni Marini, Matteo Calandra
Femtosecond pulses have been used to reveal hidden broken symmetry states and induce transitions to metastable states. However, these states are mostly transient and disappear afte…
Electron-phonon driven charge density wave in CuTe
Marco Campetella, Giovanni Marini, Jianqiang Sky Zhou +1
The compound CuTe (vulcanite) undergoes a quasi one dimensional charge density wave (CDW) at K with a periodicity. The mechanism at its…
Misfit layer compounds as ultra-tunable field effect transistors: from charge transfer control to emergent superconductivity
Ludovica Zullo, Giovanni Marini, Tristan Cren +1
Misfit layer compounds are heterostructures composed of rocksalt units stacked with few layers transition metal dichalcogenides. They host Ising superconductivity, charge density w…
EPIq : an open-source software for the calculation of electron-phonon interaction related properties
Giovanni Marini, Guglielmo Marchese, Gianni Profeta +5
EPIq (Electron-Phonon wannier Interpolation over k and q-points) is an open-source software for the calculation of electron-phonon interaction related properties from first princip…
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…
Temperature-dependent anharmonic phonons in quantum paraelectric KTaO by first principles and machine-learned force fields
Luigi Ranalli, Carla Verdi, Lorenzo Monacelli +3
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionaliti…
Theory of ultrafast magnetization of non-magnetic semiconductors with localized conduction bands
Giovanni Marini, Matteo Calandra
The magnetization of a non-magnetic semiconductor by femtosecond light pulses is crucial to achieve an all-optical control of the spin dynamics in materials and to develop faster m…
Light-tunable charge density wave orders in MoTe2 and WTe2 single layers
Giovanni Marini, Matteo Calandra
By using constrained density functional theory modeling, we demonstrate that ultrafast optical pumping unveils hidden charge orders in group VI monolayer transition metal ditelluri…
Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
Giovanni Marini, Matteo Calandra
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an exc…
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…
Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking
Jean Paul Nery, Matteo Calandra, Francesco Mauri
There has been a lot of excitement around the observation of superconductivity in twisted bilayer graphene, associated to flat bands close to the Fermi level. Such correlated elect…
Misfit layer compounds: a platform for heavily-doped two-dimensional transition metal dichalcogenides
Raphaël T. Leriche, Alexandra Palacio-Morales, Marco Campetella +14
Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical p…
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…
Electronic structure of TiSe from a quasi-self-consistent GW approach
Maria Hellgren, Lucas Baguet, Matteo Calandra +2
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$…
Black metal hydrogen above 360 GPa driven by proton quantum fluctuations
Lorenzo Monacelli, Ion Errea, Matteo Calandra +1
Production of metallic hydrogen is one of the top three open quests of physics. Recent low-temperature experiments report different metallization pressures, varying from 360GPa to…
Thermal conductivity of BiSe from bulk to thin films: theory and experiment
Lorenzo Paulatto, Danièle Fournier, Massimiliano Marangolo +3
We calculate the lattice-driven in-plane and out-of-plane thermal conductivities of BiSe bulk, and of films of different thicknesses, using…
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 effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
Ifeanyi John Onuorah, Pietro Bonfà, Roberto De Renzi +4
In muon spin rotation experiments the positive implanted muon vibrates with large zero point amplitude by virtue of its light mass. Quantum mechanical calculations of the host mate…
Competition between exchange-driven dimerization and magnetism in diamond(111)
Betül Pamuk, Matteo Calandra
Strong electron-electron interaction in ultraflat edge states can be responsible for correlated phases of matter, such as magnetism, charge density wave or superconductivity. Here…
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…
Electronic band structure of Two-Dimensional WS2/Graphene van der Waals Heterostructures
Hugo Henck, Zeineb Ben Aziza, Debora Pierucci +13
Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of co…