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We present on ab initio density functional calculations for atomic and electronic structure of Bi/InP(001)-α2(2×4). We have considered three structural models for the Θ = ¼ ML Bi coverages: (i) Bi-dimer on the first atomic layer (Fig.1(a)), (ii) Bi-dimer on the second atomic layer (Fig.1(b)), and (iii) mixed Bi–P dimers on the first and third atomic layers of InP (Fig.1(c)). We have found that the Bi-dimer on the first atomic layer is energetically more favorable than the other considered cases, which is in agreement with the recent STM work by Laukkanen et al. [Phys. Rev. B 74, 155302 (2006)]. We have also presented its electronic structure and orbital characters of the surface states.
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