Crossover from Metal to Insulator in Dense Lithium-Rich Compound $\textrm{CLi}_{4}$
Materials Science
2016-04-27 v3
Abstract
Crystal structures of 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.
Cite
@article{arxiv.1506.06187,
title = {Crossover from Metal to Insulator in Dense Lithium-Rich Compound $\textrm{CLi}_{4}$},
author = {Xilian Jin and Xiao-Jia Chen and Huadi Zhang and Quan Zhuang and Kuo Bao and Dawei Zhou and Qiang Zhou and Zhi He and Bingbing Liu and Tian Cui},
journal= {arXiv preprint arXiv:1506.06187},
year = {2016}
}