2017
DOI: 10.1103/physrevmaterials.1.055002
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Si(775)-Au atomic chains: Geometry, optical properties, and spin order

Abstract: The geometry and electronic structure of self-assembled atomic scale Au wires on Si(775) are investigated within density functional theory. The calculated surface diagram indicates the existence of two stable configurations with Au coverages of 0.32 and 0.96 monolayers, respectively. The low-coverage structure is predicted to host an antiferromagnetic spin chain localized at the Si rest atom dangling bonds, while the high-coverage structure is characterized by a Au-induced β-√ 3-like structure on the terrace. … Show more

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Cited by 17 publications
(10 citation statements)
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“…The approach is thus on the same footing as recent investigations of metallic Au nanowires on semiconducting substrates. 52,53 Our work is based on the commonly accepted stable surface model proposed in ref 39 and shown in Figure 1, which is in agreement with the experimental observation. According to this model, the Si(557)−Au surface consists of a single row of Au atoms that substitute Si surface atoms, and forms a honeycomb-like chain of Si reconstruction at the step edge.…”
Section: ■ Computational Detailssupporting
confidence: 87%
See 1 more Smart Citation
“…The approach is thus on the same footing as recent investigations of metallic Au nanowires on semiconducting substrates. 52,53 Our work is based on the commonly accepted stable surface model proposed in ref 39 and shown in Figure 1, which is in agreement with the experimental observation. According to this model, the Si(557)−Au surface consists of a single row of Au atoms that substitute Si surface atoms, and forms a honeycomb-like chain of Si reconstruction at the step edge.…”
Section: ■ Computational Detailssupporting
confidence: 87%
“…The electronic wave functions are expanded into plane waves up to a kinetic energy of 410 eV. The approach is thus on the same footing as recent investigations of metallic Au nanowires on semiconducting substrates. , …”
Section: Computational Detailsmentioning
confidence: 99%
“…The shallow potential energy surface of Si(553)-Au in conjunction with the existence of evenly placed Si empty dangling bonds, however, suggest the Si(553)-Au as a promising candidate for the creation of surface spins by nanostructure engineering. In particular, Si adsorbate-induced electron doping [37][38][39] can be expected to induce intrinsic magnetism at Si(553)-Au. Also, an enhanced spin-spin interaction resulting from smaller dangling bond distances as well as a reduced Au coverageboth realized, e.g., at Si(557)-Au-may shift the energy balance in favor of intrinsic magnetism.…”
Section: Fig 4 Si(553)-au Surface Band Structuresmentioning
confidence: 99%
“…Since there is no indication of a second plasmonic loss, this finding indicates that there is only one band crossing the Fermi level. However, according to very recent calculations with DFT [50], the situation seems to be somewhat more complicated, since magnetic order in the system was found. The stabilization energy of about 0.1 eV per (1 × 2) unit cell, however, is so small that the system will be magnetically disordered at room temperature, where our experiments were carried out.…”
Section: B Double Atomic Chains: Si(775)-aumentioning
confidence: 99%