Pressure-driven changes in the bonding energy of LaH x superhydrides

Alexey O. Shorikov; Dmitry M. Korotin; Vladimir I. Anisimov

doi:10.1039/d6cp02357f

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Pressure-driven changes in the bonding energy of LaH x superhydrides

Alexey O. Shorikov, Dmitry M. Korotin, Vladimir I. Anisimov

Physical Chemistry Chemical Physics2026doi:10.1039/d6cp02357f

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Abstract

The chemical bonding in LaH 3 and LaH 10 superhydrides under pressure is analyzed via Wannier-function energy decomposition. LaH 10 exhibits covalent bonding, dominated by La–H interactions, while LaH 3 becomes increasingly ionic under compression.

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Alexey O. Shorikov#1 Dmitry M. Korotin#2 Vladimir I. Anisimov#3

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Pressure-driven changes in the bonding energy of LaH x superhydrides

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