148 citations · 455 across the 7 of their papers we have counts for
7 papers
Sparse Cyclic Excitations Explain the Low Ionic Conductivity of Stoichiometric LiLaZrO
Mario Burbano, Dany Carlier, Florent Boucher +2
We have performed long time-scale molecular dynamics simulations of the cubic and tetragonal phases of the solid lithium-ion--electrolyte LiLaZrO (LLZO), u…
Strong anisotropic influence of local-field effects on the dielectric response of α-MoO3
Luc Lajaunie, Florent Boucher, Rémi Dessapt +1
Dielectric properties of α-MoO3 are investigated by a combination of valence electron-energy loss spectroscopy and ab initio calculation at the random phase approximation level wit…
Simulation of NMR Fermi contact shifts for Lithium battery materials: the need of an efficient hybrid functional approach
Yuesheng Zhang, Aurore Castets, Dany Carlier +2
In the context of the development of NMR Fermi contact shift calculations for assisting structural characterization of battery materials, we propose an accurate, efficient, and rob…
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
Aymeric Sadoc, Monique Body, Christophe Legein +4
19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated…
Fast determination of phases in LiFePO4 using low losses in electron energy-loss spectroscopy
Philippe Moreau, Vincent Mauchamp, Pailloux Frédéric +1
Experimental valence electron energy loss spectra (VEELS), up to the Li K edge, obtained on different phases of LixFePO4 are compared to first principles calculations using the den…
DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
Lionel Truflandier, Michaël Paris, Florent Boucher
We present a density functional theory based method for calculating NMR shielding tensors for 3d transition metal nuclei using periodic boundary conditions. Calculations employ the…