ELECTRONIC-STRUCTURE OF THE LIQUID 3D-TRANSITION AND 4D-TRANSITION METALS

We present the first self-consistent calculation of the electronic density of states of the molten 3d and 4d transition metals. Our calculations are based on realistic models of the liquid structure and a linearized-muffin-tin-orbital supercell technique. We find that the electronic structure of transition metals undergoes only small changes on melting: the band width is almost the same, and the characteristic bonding-anti-bonding splitting of the d states is still observable in the liquid state. The theoretical predictions are compared with existing data on magnetic susceptibilities, x-ray, photoelectron and Auger-electron spectra.