From the 1 of 14 linked papers with an AI index.
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A metallic CrS phase bridging the gap between two- and three-dimensional dichalcogenides
Hicham Moutaabbid, Dario Taverna, Denis Pelloquin +5
We report on the high-pressure synthesis of a CrS phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data c…
Reproducible container solutions for codes and workflows in materials science
Dylan Bissuel, Léo Orveillon, Benjamin Arrondeau +15
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible s…
Occurrence of the collective Ziman limit of heat transport in cubic semiconductors: scattering channels and size effects
Jelena Sjakste, Maxime Markov, Raja Sen +2
In this work, we discuss the possibility of reaching the Ziman conditions for collective heat transport in cubic bulk semiconductors, such as Si, Ge, AlAs and AlP. In natural and e…
Reciprocal space temperature-dependent phonons method from ab-initio dynamics
Ibrahim Buba Garba, Tommaso Morresi, Charles Bouillaguet +2
We present a robust reciprocal-space implementation of the temperature-dependent effective potential method. Our implementation can scale easily to large cell and long sampling tim…
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…