Equation of state and electron localisation in fcc lithium

Journal Article · 13 February 2018 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5020296 · OSTI ID:1419493

Frost, Mungo ^[1]; Levitan, Abraham L. ^[2]; Sun, Peihao ^[2]; Glenzer, Siegfried ^[2]

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1. SLAC National Accelerator Lab., Menlo Park, CA (United States); SLAC
2. SLAC National Accelerator Lab., Menlo Park, CA (United States)

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.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS); SLAC National Accelerator Laboratory, Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
• Sponsoring Organization: Argonne National Lab. (ANL), Argonne, IL (United States); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Fusion Energy Sciences (FES); USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
• Grant/Contract Number: AC02-06CH11357; AC02-76SF00515; NA0001974
• OSTI ID: 1419493
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 6 Vol. 123; ISSN 0021-8979
• Publisher: American Institute of Physics (AIP)Copyright Statement
• Country of Publication: United States
• Language: English