Determine the ultimate metallization pressure of LiF

Determine the ultimate metallization pressure of LiF using reliable high-pressure first-principles modeling, since the calculated band gap remains open up to approximately 1400 GPa and the available data do not establish where metallization ultimately occurs.

Background

The study finds that the LiF quasiparticle band gap increases with compression through 140 GPa and remains approximately 24 eV in an exploratory pseudopotential calculation at approximately 1400 GPa. These results contradict simple metallization scenarios based on monotonic band-gap closure.

Because the 1400 GPa calculation relies on pseudopotentials whose core-state behavior may be unreliable at such extreme density, and because experimental data constrain LiF only to much lower pressures, the pressure of eventual metallization remains undetermined. Establishing it would require explicit all-electron calculations at enormous pressures and appropriate treatment of possible structural phases.