Structures of Insulating Phases of Dense Lithium

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Journal titlePhysical Review Letters
Pages115503-1115503-4; # of pages: 4
Subjecthigh-pressure insulating phases of lithium; algorithm methods; dense lithium
AbstractTwo high-pressure insulating phases of lithium were predicted using random search and evolutionary algorithm methods with first-principles electronic structure calculations. It is shown that lithium will transform from the metallic cubic cI16 phase to an insulating monoclinic C2 structure at 74 GPa. The C2 structure is the most stable phase up to 91 GPa, where it transforms to a second insulating orthorhombic Aba2 structure. The C2 and Aba2 structures are the first theoretical models explicitly showing the band gap opening in compressed lithium. The theoretical findings are supported by recent experimental evidence from electrical resistance and x-ray diffraction measurements.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16704042
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Record identifier36120b0a-6246-45e9-91bd-e76dbbb8bc2e
Record created2011-02-15
Record modified2016-05-09
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