Insulating states of LiBeH3 under extreme compression

Chao Hao Hu, Artem R. Oganov, Andriy O. Lyakhov, Huai Ying Zhou, J. Hafner

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10 Citations (Scopus)


High-pressure behavior of LiBeH3 is investigated through ab initio total-energy calculations and evolutionary structure prediction simulations. Static enthalpy calculations indicate that the low-pressure phases of LiBeH3 containing BeH4 tetrahedra transform into the GdFeO3 -type perovskite Pnma phase at 17 GPa and then at 140 GPa into the CaIrO3 -type postperovskite Cmcm phase, both of which contain BeH6 octahedra. LiBeH3 remains an insulator through all these transitions and up to the pressure of 530 GPa, above which it dissociates into LiH (space group Cmmm) and BeH2 (space group P4/nmm). Our results show that LiBeH3 remains insulating in a wide pressure range, which resolves the long-standing debate on the possibility of this compound becoming a superconductor at experimentally reachable static pressures.

Original languageEnglish
Article number134116
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - 1 Apr 2009
Externally publishedYes


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