Prediction of thermodynamically stable Li-B compounds at ambient pressure

Dian Hui Wang, Huai Ying Zhou, Chao Hao Hu, Yan Zhong, Artem R. Oganov, Guang Hui Rao

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


To clarify controversial structures and phase stability in the Li-B system, we predicted energetically favorable compounds and crystal structures of the Li-B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li-B compounds using first-principles methods. Metallic Li6B5, predicted in our simulations, has trigonal symmetry with space group R32 and contains linear B chains, but its superconducting Tc is low according to the electron-phonon coupling calculations. Orthorhombic LiB2 (Pnma) and tetragonal LiB3 (P4/mbm) are zero-gap semiconductors; LiB2 is a Dirac semimetal, and both LiB2 and LiB3 are promising thermoelectric materials.

Original languageEnglish
Pages (from-to)8471-8477
Number of pages7
JournalPhysical Chemistry Chemical Physics
Issue number12
Publication statusPublished - 2017


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