title: Prediction of thermodynamically stable Li-B compounds at ambient pressure.
abstract: 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 Tcis low according to the electron-phonon coupling calculations. Orthorhombic LiB2(Pnma) and tetragonal LiB3(P4/mbm) are zero-gap semiconductors; LiB2is a Dirac semimetal, and both LiB2and LiB3are promising thermoelectric materials.
authors.affiliation: School of Materials Science and Engineering, Central South University, Changsha 410083, P. R. China.
authors.forename: Dian-Hui
authors.identifier: http://orcid.org/0000-0002-2582-8731
authors.initials: DH
authors.lastname: Wang
authors.affiliation: School of Materials Science and Engineering, Central South University, Changsha 410083, P. R. China and Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, P. R. China. chaohao.hu@guet.edu.cn and School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, P. R. China.
authors.forename: Huai-Ying
authors.initials: HY
authors.lastname: Zhou
authors.affiliation: Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, P. R. China. chaohao.hu@guet.edu.cn and School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, P. R. China.
authors.forename: Chao-Hao
authors.identifier: http://orcid.org/0000-0001-6554-3055
authors.initials: CH
authors.lastname: Hu
authors.affiliation: Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, P. R. China. chaohao.hu@guet.edu.cn and School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, P. R. China and Guangxi Experiment Center of Information Science, Guilin University of Electronic Technology, Guilin 541004, P. R. China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhong
authors.affiliation: Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 3 Nobel St., Moscow 143026, Russia and Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia and Department of Geosciences and Center for Materials by Design, State University of New York, Stony Brook, NY 11794-2100, USA.
authors.forename: Artem R
authors.initials: AR
authors.lastname: Oganov
authors.affiliation: Guangxi Key Laboratory of Information Materials, Guilin University of Electronic Technology, Guilin 541004, P. R. China. chaohao.hu@guet.edu.cn and School of Materials Science and Engineering, Guilin University of Electronic Technology, Guilin 541004, P. R. China.
authors.forename: Guang-Hui
authors.initials: GH
authors.lastname: Rao