A 'quenched molecular dynamics' approach to the atomic stability of the (100) face of BCC transition metals

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Abstract
Up to now, all the models proposed to describe the reconstruction of W(100) assume that the atomic displacements are limited to the surface plane. The authors present here a 'quenched molecular dynamics' approach in which they minimise the total energy, in a tight binding framework, with respect to alternate lateral displacements of atoms and interlayer spacings involving the first four layers. One finds that this multilayer relaxation favours the zigzag reconstruction for W(100) with lateral displacements decreasing rapidly with the distance to the surface. Finally, they check the influence of various parameters, especially that of the d band filling, paying some particular attention to Ta(100).