Pickard, CJ;
Needs, RJ;
(2009)
Dense Low-Coordination Phases of Lithium.
PHYS REV LETT
, 102
(14)
, Article 146401. 10.1103/PhysRevLett.102.146401.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Dense Low-Coordination Phases of Lithium |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.102.146401 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.102.146401 |
| Language: | English |
| Additional information: | © 2009 The American Physical Society |
| Keywords: | HIGH-PRESSURE PHASES, SUPERCONDUCTIVITY |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/120274 |
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