Pressure induced complexity in a lithium monolayer

TL;DR

This study uses ab initio calculations to explore how high pressure induces complex electronic, structural, and magnetic behaviors in a lithium monolayer, deviating from simple metal models and potentially leading to superconductivity.

Contribution

It reveals the role of non-local pseudopotentials and Fermi surface nesting in pressure-induced complexity in lithium monolayers, a novel insight into their correlated properties.

Findings

Increased pseudopotential non-locality under pressure causes electronic deviations.

Fermi line nesting explains complex behaviors observed.

Pressure induces correlated structural, electronic, and magnetic properties.

Abstract

Light alkali metals have usually been considered as simple metals due to their monovalency and high conductivity. In these metals ionic pseudopotentials are weak and the nearly free electron model (NFE) becomes quite accurate at normal conditions. However, very recent experiments have shown that at high pressures their electronic properties deviate radically from the NFE model and even become unexpected good superconductors. In this work we present ab initio calculations to analyze the deviation from simplicity in a lithium monolayer (ML) when pressure is applied. We have seen that as a result of the increasing non-local character of the atomic pseudopotential with increasing pressure, the surprising half filling Hubbard-type nesting observed in the Fermi line can explain the interesting complex behavior in lithium ML, induced by its correlated structural, electronic and even magnetic properties.