| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevLett.102.115503 |
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| Author | Search for: Yao, Yansun1; Search for: Tse, John S.; Search for: Klug, Dennis D.1 |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | high-pressure insulating phases of lithium; algorithm methods; dense lithium |
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| Abstract | Two 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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| Publication date | 2009-03-18 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 16704042 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 36120b0a-6246-45e9-91bd-e76dbbb8bc2e |
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| Record created | 2011-02-15 |
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| Record modified | 2020-04-16 |
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