Equation of state and electron localisation in fcc lithium

Frost, Mungo; Levitan, Abraham L.; Sun, Peihao; Glenzer, Siegfried

doi:10.1063/1.5020296

Title: Equation of state and electron localisation in fcc lithium

Journal Article · 14 February 2018 · Journal of Applied Physics

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

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

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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL); Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); Argonne National Lab. (ANL), Argonne, IL (United States)

Grant/Contract Number:: AC02-76SF00515; FWP100182; NA0001974; AC02-06CH11357

OSTI ID:: 1419493

Alternate ID(s):: OSTI ID: 1421289

Journal Information:: Journal of Applied Physics, Vol. 123, Issue 6; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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36 MATERIALS SCIENCE
Lithium
localization
high pressure
Equations of state
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Density functional theory
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Title: Equation of state and electron localisation in fcc lithium

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