Sep 2026
Pressure-driven changes in the bonding energy of LaHx superhydrides.
The nature of chemical bonding in lanthanum superhydrides (LaHx) was studied using Wannier-function-based energy decomposition together with Bader charge analysis. The evolution of ionic and covalent contributions, charge redistribution and pair-resolved bond energies were calculated using DFT as a function of volume (...
A. Shorikov, D. Korotin, V. I. Anisimov
· Physical Chemistry, Chemical... · 0 citations