Journal
PHYSICAL REVIEW LETTERS
Volume 102, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.146401
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) of the UK
- Engineering and Physical Sciences Research Council [EP/G007489/2, EP/F032773/1] Funding Source: researchfish
- EPSRC [EP/F032773/1, EP/G007489/2] Funding Source: UKRI
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Ab initio density-functional-theory calculations and a structure-searching technique are used to identify candidate high-pressure phases of lithium (Li). We predict threefold coordinated structures to be stable in the pressure range 40-450 GPa and fourfold structures at higher pressures. We describe these low-coordination phases as elemental electrides. All of the stable phases are metallic but the Cmca-24 structure, and two distortions of it which are marginally the most stable in the pressure range 86-106 GPa, are nearly semiconducting with densities of electronic states at the Fermi energy of only a few percent of the free-electron value.
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