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A spin-polarised first principles study of short dangling bond wires on Si(001)

C. F. Bird·D. R. Bowler
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Abstract

Short dangling bond wires (DB wires), fabricated on H-terminated Si(001) surfaces, show patterns of displacement that depend on their length. We have performed density function calculations, with and without spin-polarisation, designed to investigate the atomic and electronic structure of these wires. As expected, we find that even length wires are accurately modelled by non-spin polarised calculations, whilst odd length wires must be modelled using spin-polarised calculations. In particular, the use of spin-polarisation provides quantative agreement with STM observations, rather than the qualitative agreement reported elsewhere.

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C. F. Bird, D. R. Bowler. 2003-03-06. A spin-polarised first principles study of short dangling bond wires on Si(001). https://doi.org/10.1016/s0039-6028(03)00399-6

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