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Position and momentum mapping of vibrations in graphene nanostructures in the electron microscope
Ryosuke Senga, Kazu Suenaga, Paolo Barone +3
Propagating atomic vibrational waves, phonons, rule important thermal, mechanical, optoelectronic and transport characteristics of materials. Thus the knowledge of phonon dispersio…
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…
Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Lorenzo Monacelli, Ion Errea, Matteo Calandra +1
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochas…
Field-effect-driven half-metallic multilayer graphene
Jacopo Baima, Francesco Mauri, Matteo Calandra
Rhombohedral stacked multilayer graphene displays the occurrence of a magnetic surface state at low temperatures. Recent angular resolved photoemission experiments demonstrate the…
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…
Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
Maxime Markov, Jelena Sjakste, Giuliana Barbarino +5
Bismuth is one of the rare materials in which second sound has been experimentally observed. Our exact calculations of thermal transport with the Boltzmann equation predict the occ…