Topology of fermi surface and the calculation of the phase diagram of lithium by variable cell molecular dynamics

Abstract

In connection with the study of the phase diagram of metallic lithium, carried out by molecular dynamics using a cell of variable shape and size, it is pointed out that the topology of the Fermi surface is drastically altered in going from body-centred cubic through body-centred tetragonal to face-centred cubic. This is evidenced both by Korringa-Kohn-Rostoker band structure calculations and by high pressure electrical resistivity measurements of Li through a phase transition.