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Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
Lorenzo Graziotto, Francesco Macheda, Thibault Sohier +2
We theoretically investigate the double-resonance Raman spectrum of monolayer graphene down to infrared laser excitation energies. By using first-principles density functional theo…
Infrared resonance Raman of bilayer graphene: signatures of massive fermions and band structure on the 2D peak
Lorenzo Graziotto, Francesco Macheda, Tommaso Venanzi +14
Few-layer graphene possesses low-energy carriers which behave as massive fermions, exhibiting intriguing properties in both transport and light scattering experiments. Lowering the…
Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy
Tommaso Venanzi, Lorenzo Graziotto, Francesco Macheda +16
We report on resonance Raman spectroscopy measurements with excitation photon energy down to 1.16 eV on graphene, to study how low-energy carriers interact with lattice vibrations.…
High pressure tuning of magnon-polarons in the layered antiferromagnet FePS
Amit Pawbake, Thomas Pelini, Alex Delhomme +9
Magnetic layered materials have emerged recently as promising systems to introduce magnetism in structures based on two-dimensional (2D) materials and to investigate exotic magneti…
Highly tunable optics across a topological transition in organic polymers
Davide Romanin, Matteo Calandra, Alex W. Chin
Controllable topological phase transitions are appealing as they allow for tunable single particle electronic properties. Here, by using state-of-the-art manybody perturbation theo…
Bending rigidity, sound propagation and ripples in flat graphene
Unai Aseginolaza, Josu Diego, Tommaso Cea +7
Despite many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, the mechanical properties of graphene, and in general of all 2D materials,…
Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe
Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra +2
Contradictory experiments have been reported about the dimensionality effect on the charge-density-wave transition in 2H NbSe. While scanning tunnelling experiments on single l…
Long-range rhombohedral-stacked graphene through shear
Jean Paul Nery, Matteo Calandra, Francesco Mauri
The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilaye…
Hybrid-functional electronic structure of multilayer graphene
Marco Campetella, Nguyen Minh Nguyen, Jacopo Baima +3
Multilayer graphene with rhombohedral and Bernal stacking are supposed to be metallic, as predicted by density functional theory calculations using semi-local functionals. However…
Gate Tunable Magnetism and Giant Magnetoresistance in ABC-stacked Few-Layer Graphene
Yongjin Lee, Shi Che, Jairo Velasco +6
Magnetism is a prototypical phenomenon of quantum collective state, and has found ubiquitous applications in semiconductor technologies such as dynamic random access memory (DRAM).…
Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
Thomas Brumme, Matteo Calandra, Francesco Mauri
The transition-metal dichalcogenides have attracted a lot of attention as a possible stepping-stone toward atomically thin and flexible field-effect transistors. One key parameter…
Electronic and vibrational properties of in the charge-density wave phase from first principles
Raffaello Bianco, Matteo Calandra, Francesco Mauri
We study the charge-density wave phase in by using first principle calculations. We show that, regardless of the local functional used and as long as the cell par…
First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
Thomas Brumme, Matteo Calandra, Francesco Mauri
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using…
Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
Felix Herziger, Matteo Calandra, Paola Gava +4
By computing the double-resonant Raman scattering cross-section completely from first principles and including electron-electron interaction at the level, we unravel the domin…
Electrochemical doping of few layer ZrNCl from first-principles: electronic and structural properties in field-effect configuration
Thomas Brumme, Matteo Calandra, Francesco Mauri
We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural r…