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Boron carbide under torsional deformation: evidence of the formation of chain vacancies in the plastic regime
Amrita Chakraborti, Antoine Jay, Olivier Hardouin Duparc +4
We report a combined experimental and theoretical study of boron carbide under stress/deformation. A special rotating anvil press, the rotating tomography Paris Edinburgh cell (Rot…
Understanding first order Raman spectra of boron carbides across the homogeneity range
Guido Roma, Kevin Gillet, Antoine Jay +2
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron,…
Synthesis of boron carbide from its elements up to 13 GPa
Amrita Chakraborti, Nicolas Guignot, Nathalie Vast +1
The formation of boron carbide under high pressures and from elemental reactants has been studied and optimum parameters have been determined by varying the (P, T, reactants) condi…
Thermoelectric transport properties of silicon: Towards an ab initio approach
Z. Wang, S. Wang, S. Obukhov +4
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity,…
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…
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…