V. I. Anisimov

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 (...