Multilayer relaxation at surfaces of body-centered-cubic transition metals

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Abstract
We present a calculation of the multilayer relaxation for six low-index surfaces of Nb, Ta, Mo, and W, based on the ‘‘quenched molecular-dynamics’’ approach, in which we minimize the total energy in a tight-binding framework. The six surfaces considered here are the (110), (100), and (111) faces, which present only perpendicular relaxations and the (211), (310), and (210) faces for which both parallel and perpendicular components are present. The profile of perpendicular relaxations is found to be face dependent but, contrary to that of parallel relaxations, roughly metal independent. These results are in good agreement with existing experiments.

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