LiB and its boron-deficient variants under pressure

Andreas Hermann, Ainhoa Suarez-Alcubilla, Idoia G. Gurtubay, Li-Ming Yang, Aitor Bergara, N. W. Ashcroft, Roald Hoffmann

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Abstract

Results of computational investigations of the structural and electronic properties of the ground states of binary compounds LiB x with 0.67 ≤x≤1.00 under pressure are reported. Structure predictions based on evolutionary algorithms and particle swarm optimization reveal that with increasing pressure, stoichiometric 1:1-LiB undergoes a variety of phase transitions, is significantly stabilized with respect to the elements and takes up a diamondoid boron network at high pressures. The Zintl picture is very useful in understanding the evolution of structures with pressure. The experimentally seen finite range of stability for LiB x phases with 0.8≤x≤1.00 is modeled both by boron-deficient variants of the 1:1-LiB structure and lithium-enriched intercalation structures. We find that the finite stability range vanishes at pressures P≥40GPa, where stoichiometric compounds then become more stable. A metal-to-insulator transition for LiB is predicted at P = 70 GPa. © 2012 American Physical Society.
Original languageEnglish (US)
JournalPhysical Review B
Volume86
Issue number14
DOIs
StatePublished - Oct 15 2012
Externally publishedYes

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