Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fee structures allows us to prove that the transition from bcc to fee structure is a first-order transition. [S0163-1829(99)00617-7].