Magnetism and electronic structure of Fe chains and nano-wires

Abstract

The electronic and magnetic structures of an Fe linear chain and FCC and BCC nano-wires were determined by accurate first-principles self-consistent full potential linearized augmented plane wave calculations. The one-dimensional nature of the systems results in dramatic changes in their properties-as expected from the early predictions of Weinert and Freeman (J. Mag. Magn. Mater. 38 (1983) 23) for linear transition metal chains: a high density of states arising from van Hove singularities, large s-d-exchange splittings (larger in the chain than in the wires) and filled majority d bands (i.e., a "strong Stoner" ferromagnet) and strikingly enhanced Fe magnetic moments that depend on their coordination number. These unusual and distinctive properties are expected to invite somewhat unique experimental characterizations. (C) 2004 Elsevier B.V. All rights reserved.