93 citations · 158 across the 4 of their papers we have counts for
4 papers
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…
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…
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…
Spin-polarized oxygen hole states in cation deficient La(1-x)CaxMnO(3+delta)
G. Papavassiliou, M. Pissas, M. Belesi +5
When holes are doped into a Mott-Hubbard type insulator, like lightly doped manganites of the La(1-x)CaxMnO3 family, the cooperative Jahn-Teller distortions and the appearance of o…