From the 1 of 11 linked papers with an AI index.
29.3k citations · 37.1k across the 3 of their papers we have counts for
11 papers
Probing anharmonic phonons by quantum correlators: A path integral approach
Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier +1
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correl…
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…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
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…
Breakdown of Herring's processes in cubic semiconductors for sub-terahertz longitudinal acoustic phonons
Maxime Markov, Jelena Sjakste, Nathalie Vast +3
In the present work we explain the anomalous behavior of the attenuation of the longitudinal acoustic phonon in GaAs as a function of the phonon energy in the sub-THz domain. T…
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…