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

• Published in: arXiv.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
• Language: English
• 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
• DOI: 10.48550/arxiv.1506.06187

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.