Crossover from Metal to Insulator in Dense Lithium-Rich Compound \(\textrm{CLi}_{4}\)

Crystal structures of \(\textrm{CLi}_4\) compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are revealed under pressure. Pressure-induced evolution of anti-m...

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Published inarXiv.org
Main Authors Jin, Xilian, Xiao-Jia, Chen, Zhang, Huadi, Zhuang, Quan, Kuo Bao, Zhou, Dawei, Zhou, Qiang, He, Zhi, Liu, Bingbing, Cui, Tian
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 11.01.2016
Subjects
Crossovers
Crystal structure
Electron energy
Energy gap
Fermi surfaces
Interstices
Lithium
Metallizing
Phase transitions
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Summary:Crystal structures of \(\textrm{CLi}_4\) compounds are explored through \emph{ab} \emph{initio} evolutionary methodology. Phase transition from metal to semimetal and semiconductor, and eventually to insulator with increasing pressure are revealed under pressure. Pressure-induced evolution of anti-metallization has been described quantitatively by Fermi Surface Filling Ratio and electron energy band gap using \emph{ab} \emph{initio} \emph{GW} calculations. Anti-metallization is attributed to the hybrid valence electrons and their repulsion by core electrons into the lattice interstices. Very weak electron-phonon coupling interactions are found in the metallic phases, resulting in very low superconducting temperature.
ISSN:2331-8422
DOI:10.48550/arxiv.1506.06187