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 phase to an insulating monoclinic structure at 74 GPa. The structure is the most stable phase up to 91 GPa, where it transforms to a second insulating orthorhombic structure. The and 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.
- Received 27 December 2008
DOI:https://doi.org/10.1103/PhysRevLett.102.115503
©2009 American Physical Society