Electron states and atomic positions at the {001}, {110} and {111} faces of W and Mo |
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Authors: | PC Stephenson DW Bullett |
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Institution: | School of Physics, University of Bath, Claverton Down, Bath BA2 7AY, UK |
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Abstract: | The results of ab initio calculations on the {001}, {110} and {111} surfaces of W and Mo and on the (√2 × √2)R45° reconstructed W {001} surface are presented. A distribution of surface states in reasonable agreement with experiment is found. A simple parametrisation of the short range repulsive force between transition metal atoms is used to predict, for all these surfaces, relaxations which are comparable with those observed. This same parametrisation indicates that the W and Mo {001} surfaces are stable to proposed reconstructive displacements. |
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Keywords: | Address correspondence to these authors |
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