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Updated: Sep 9, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Pressure-driven changes in the bonding energy of LaHx superhydrides
Alexey O Shorikov1,2, Dmitry M Korotin1, Vladimir I Anisimov1,2
1M.N. Mikheev Institute of Metal Physics of Ural Branch of the Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg 620108, Russia. alexey.shorikov@gmail.com.
Abstract:
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 (pressure). The approach demonstrated the fundamental difference between LaH3 and LaH10 and can be extended to other LaHx phases, revealing which atomic pairs (La-H, H-H, and La-La) govern the pressure-driven changes in bonding and stability.
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