Crossover from Metal to Insulator in Dense Lithium-Rich Compound ${\text{CLi}}_4$

Abstract

Crystal structures of ${\text{CLi}}_4$ 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.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Hydrogen Storage by Polylithiated Molecules and Nanostructures
• Polymeric forms of carbon in dense lithium carbide

Cited by in corpus (2)

• The GW compendium: A practical guide to theoretical photoemission spectroscopy
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