D. Leporini Dipartimento di Fisica “Enrico Fermi”, Università di Pisa, Largo B.Pontecorvo 3, I-56127 Pisa, Italy and IPCF-CNR, UOS Pisa, Italy (Dated: May 4, 2016) Abstract Molecular-dynamics simulations of a liquid of short linear molecules have been performed to investigate the correlation between the particle dynamics in the cage of the neighbors and the local geometry. The latter is charact...

We report a systematic investigation of the microstructure and thermoelectric properties refractory element-filled nanostructured Co4Sb12 skutterudites. The tantalum (Ta) metal-filled samples (TaxCo4Sb12 (x = 0, 0.4, 0.6, 0.8)) are synthesized using solid-state synthesis route. All composed single skutterudite phase. Meanwhile, nanometer-sized equiaxed grains present in Ta0.2Co4Sb12 Ta0.4Co4Sb1...

Pressure evolution of the superconducting kagome metal CsV$_3$Sb$_5$ is studied with single-crystal x-ray diffraction and density-functional band-structure calculations. A highly anisotropic compression observed up to 5 GPa ascribed fast shrinkage Cs-Sb distances suppression Cs rattling motion. This prevents Sb displacements required stabilize three-dimensional charge-density-wave (CDW) order e...

Two novel layered compounds BaCuSi2Pn3 (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both composed of unique Cu-Si-Pn layers featuring CuPn3 and Si2Pn6 structural motifs found in other archetypal pnictide materials. The stacking the isostructural is different for phosphide arsenide compounds. Synthesis from elements aided situ synchrotr...

The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when potential energy landscape exhibits more anharmonicity, for instance, in case a weakly bonded or temperature is raised, approximation fails to capture all lattice dynamics properly. Phonon-phonon scattering mechanisms become important and limit lifetimes. We take novel ...

The low-frequency lattice vibrations and relaxations are investigated in single crystals of the four 3D hybrid organolead perovskites, ${\mathrm{MAPbBr}}_{3}$, ${\mathrm{FAPbBr}}_{3}$, ${\mathrm{MAPbI}}_{3}$, $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{FAPbI}}_{3}$, at Brillouin zone center using Raman scattering boundary inelastic neutron scattering. temperature dependence ${\mathrm{PbX}...