Theoretical studies of the high pressure phases in cerium

We present full potential linear-muffin-tin-orbital calculations based on the local-density approximation, which reproduce the T=0 phase diagram of cerium (Ce), including the volumes and transition pressures for both the α-->α', and the α'-->bct transitions. The α-->α' transition is largely determined by a balance of two competing terms: a Madelung term and a 4f one-electron term. The α'-->bct transition is driven by both 4f and 5d partial-wave contributions. This is the first successful, ab initio calculation of a crystallographic (T=0) phase diagram of an f-electron system.