Structural and electronic properties of the liquid polyvalent elements. II. The divalent elements

Abstract

We present ab initio calculations of the atomic structure, the electronic density of states (DOS), and the photoemission spectra of the divalent metals in the liquid state. Our approach is based on pseudopotential-derived interatomic forces, on molecular-dynamics simulations for the atomic structure, on self-consistent linear-muffin-tin-orbital supercell calculations for the electronic structure, and on a single-scatterer final-state approximation for the photoelectron spectrum. We show that both the atomic and the electronic structure of the IIB elements are influenced by relativistic effects: The damping in the Friedel oscillations in the interatomic potential induced by relativistic corrections leads to the characteristic distortion of the liquid structures of Zn, Cd, and Hg, and the relativistic increase of the s-p splitting enhances the structure-induced minimum in the electronic DOS at the Fermi level. The electronic structure of the alkaline-earth metals is dominated by the incipient occupation of the d band. Liquid Ba shows clear transition-metal behavior in the interatomic forces and in the electronic spectrum.