Journal
JOURNAL OF MATERIALS CHEMISTRY C
Volume 9, Issue 39, Pages 13782-13788Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1tc03419g
Keywords
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Funding
- National Natural Science Foundation of China [12074154, 11904142, 11722433]
- Six Talent Peaks Project
- 333 High-level Talents Project of Jiangsu Province
- National Natural Science Foundation of Colleges and Universities in Jiangsu Province [19KJB140001]
- Postgraduate Research & Practice Innovation Program of Jiangsu Province [KYCX20_2218]
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Through crystal structure searches and first-principles calculations, a new pressure-stabilized boron clathrate structure, LaB8, is predicted to be thermodynamically stable above 70 GPa. The compound can be recovered under ambient conditions and is potentially superconducting, with an estimated T-c of 5 K at 70 GPa increasing to around 20 K at ambient pressure. This enhanced superconductivity is attributed to the increased B-derived electronic density of states at the Fermi level and the softened E-u mode related to vibration of the B-26 cages.
Element B in binary metal borides forms various polymetric configurations due to its electron-deficient nature. Here we predict a new pressure-stabilized boron clathrate structure, LaB8, that is recoverable under ambient conditions. Crystal structure searches and first-principles calculations predict a series of thermodynamically stable La-B compounds at high pressures. Besides known LaB4 and LaB6 compounds, trigonal LaB8 is predicted to be thermodynamically stable above 70 GPa. Its B atoms construct face-sharing B-26 cages, each surrounding a central La atom. The compound can be recovered to ambient conditions with the B-26 cages well preserved. Electron-phonon coupling calculations suggest that it is potentially superconducting with an estimated T-c of 5 K at 70 GPa, which increases to similar to 20 K at ambient pressure. The enhanced T-c is attributed to the increased B-derived electronic density of states at the Fermi level and to the softened E-u mode related to vibration of the B-26 cages.
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