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Electronic structure and superconductivity in hexagonal Li3B2 and Li2B2H phases under pressure.
- Source :
-
Journal of Applied Physics . 6/14/2019, Vol. 125 Issue 22, pN.PAG-N.PAG. 6p. 1 Color Photograph, 1 Diagram, 3 Charts, 2 Graphs. - Publication Year :
- 2019
-
Abstract
- The relatively low-pressure layered hexagonal Li3B2 (h-Li3B2) phase under 20 GPa was identified on the basis of ab initio calculations. Inspired by the high-temperature superconductivity of metallic hydrogen, this study obtained a novel hexagonal Li2B2H (h-Li2B2H) structure by replacing Li2 with H. Contrast to h-Li3B2, h-Li2B2H may be directly synthesized by α-LiB and H2 under pressure. The two phases exhibited electronic features similar to those in MgB2 and were expected to be good superconductors. Electron–phonon coupling calculations illustrated that the layered h-Li3B2 structure is superconducting at 2 K with λ = 0.39 under 20 GPa. Moreover, h-Li2B2H was predicted to possess a large electron–phonon coupling parameter λ of approximately 0.81 and a resulting superconducting critical temperature about 28 K at 20 GPa. The introduced H in the h-Li2B2H structure had strong vibrational energy due to its light atomic mass and could enhance the energy of σ and π bonds by bonding with Li. Thus, the introduced H in the h-Li2B2H structure is important due to its enhanced electron–phonon coupling and superconducting property. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 125
- Issue :
- 22
- Database :
- Academic Search Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 137016334
- Full Text :
- https://doi.org/10.1063/1.5094699