Complexity and Fermi surface deformation in compressed lithium

Recently reported structural complexity and enhanced temperature superconducting transitions in lithium under pressure have increased the interest in light alkalies, otherwise considered as simple and well-known systems under normal conditions. Here we present an analysis of the pressure-induced Fermi surface deformation in lithium and its relation to the observed complexity. According to our calculations, the Fermi surface becomes increasingly anisotropic with pressure and at 80.3em0exGPa contacts the Brillouin zone boundary inducing a Hume-Rothery mechanism explaining the bcc-fcc transition. Around 300.3em0exGPa increasing cooper-like necks and an extended nesting are observed in the Fermi surface in the fcc phase, enhancing the electronic susceptibility response function and inducing a strong phonon softening. This softening, besides preluding the transition to complex structures and providing a better understanding of the observed superconductivity, is expected to induce other yet unexplored anomalies in compressed lithium.