期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.095502
关键词
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资金
- EPSRC
- MALTA [CSD2007-00045, CTQ2009-14596-C02-02]
- Engineering and Physical Sciences Research Council [EP/J003999/1, EP/F03721X/1, EP/G007489/2] Funding Source: researchfish
- EPSRC [EP/G007489/2, EP/F03721X/1, EP/J003999/1] Funding Source: UKRI
Ab initio random structure searching and single-crystal x-ray diffraction have been used to determine the full structures of three phases of lithium, recently discovered at low temperature above 60 GPa. A structure with C2mb symmetry, calculated to be a poor metal, is proposed for the oC88 phase (60-65 GPa). The oC40 phase (65-95 GPa) is found to have a lowest-enthalpy structure with C2cb symmetry, in excellent agreement with the x-ray data. It is calculated to be a semiconductor with a band gap of similar to 1 eV at 90 GPa. oC24, stable above 95 GPa, has the space group Cmca, and refined atomic coordinates are in excellent agreement with previous calculations.
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