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Title: Equation of state and electron localisation in fcc lithium

We present an improved equation of state for the high-pressure fcc phase of lithium with ambient temperature experimental data, extending the pressure range of previous studies to 36 GPa. Accompanying density functional theory calculations, which reproduce the experimental equation of state, show that with increasing density the phase diverges from a nearly free electron metal. At the high pressure limit of its stability fcc lithium exhibits enhanced electron density on the octahedral interstices with a high degree of localisation.
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  1. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515; FWP100182; NA0001974; AC02-06CH11357
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 6; Journal ID: ISSN 0021-8979
American Institute of Physics (AIP)
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); Argonne National Lab. (ANL), Argonne, IL (United States); National Science Foundation (NSF)
Country of Publication:
United States
36 MATERIALS SCIENCE; Lithium; localization; high pressure; Equations of state; Electronic structure; Density functional theory; Transition; Crystal structure
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1421289