Ground-state properties of f band metals: lanthanum, cerium and thorium

Abstract

Self-consistent relativistic bandstructure calculations for face centred cubic lanthanum, cerium and thorium have been performed using the linear muffin-tin orbital (LMTO) method and the local spin density (LSD) approximation for exchange and correlation. Results are given for equilibrium distance, bulk modulus, spin susceptibility and the electron-phonon matrix element in each case. A significant contribution of f partial waves to the crystal bonding for all three metals has been found. At the atomic volume corresponding to the gamma phase, cerium exhibits a ferromagnetic instability.