Total-energy local-density studies of theα-γphase transition in Ce

Abstract

The ground-state properties of Ce metal are investigated using total-energy full-potential linearized augmented plane wave and linearized muffin-tin orbital band-structure methods within the local spin-density functional approximation. The energetics involved in the α-γ phase transition are determined and discussed. For both paramagnetic and ferromagnetic cases, the electronic structures, density of states, charge densities, and total energies are presented as a function of the lattice parameter in order to assess the nature of the transformation with pressure, associated with a Mott-type transition in the 4f electrons. Stoner factor and electron-phonon coupling parameters are evaluated in order to discuss the magnetic and superconducting properties of Ce metal under pressure.