The DOI matches its Crossref record; 19 of the 19 references it cites were found in a registry or an index.
Predicted Novel High-Pressure Phases of Lithium
Abstract
Under high pressure, "simple" lithium (Li) exhibits complex structural behavior, and even experiences an unusual metal-to-semiconductor transition, leading to topics of interest in the structural polymorphs of dense Li. We here report two unexpected orthorhombic high-pressure structures Aba2-40 (40 atoms/cell, stable at 60-80 GPa) and Cmca-56 (56 atoms/cell, stable at 185-269 GPa), by using a newly developed particle swarm optimization technique on crystal structure prediction. The Aba2-40 having complex 4- and 8-atom layers stacked along the b axis is a semiconductor with a pronounced band gap >0.8 eV at 70 GPa originating from the core expulsion and localization of valence electrons in the voids of a crystal. We predict that a local trigonal planar structural motif adopted by Cmca-56 exists in a wide pressure range of 85-434 GPa, favorable for the weak metallicity.
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Cites
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Self-citationHigh-Pressure Phases of Silane
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Cited by
All-Optical Reconstruction of Crystal Band Structure
Vampa, G., Hammond, T. J., Thiré, N., Schmidt, B. E., Légaré, F., McDonald, C. R., Brabec, T., Klug, D. D., & Corkum, P. B. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.193603 · Cited by 567
Metadata
- Authors
- Lv, J., Wang, Y., Zhu, L., & Ma, Y.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2011-01-07
- Volume
- 106
- Issue
- 1
- Pages
- 015503-015503
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1985304771
- Cited by
- 566
- References
- 19
- FWCI
- 29.79
- Type
- journal article
- Language
- en
- Open access
- closed
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