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Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
Oleksandr Motornyi, Nathalie Vast, Iurii Timrov +3
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos…
turboEELS -- A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Iurii Timrov, Nathalie Vast, Ralph Gebauer +1
We introduce turboEELS, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate electron energy loss and in…
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…