Electronic structure of the liquid 3d and 4d transition metals

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The authors present the first self-consistent calculation of the electronic density of states of the molten 3d and 4d transition metals. The calculations are based on realistic models of the liquid structure and a linearized-muffin-tin-orbital supercell technique. They 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.