Dresden 2014 – wissenschaftliches Programm

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SYOM: Symposium One-dimensional Metals: Reality or Fiction

SYOM 2: Posters: One-Dimensional Metals: Reality or Fiction (jointly organized by DS, HL, O, TT)

SYOM 2.2: Poster

Donnerstag, 3. April 2014, 16:00–19:00, P1

Structural and electronic properties of Si(111)-(5×2)-Au surface from first-principles calculations — •Kaori Seino and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Jena, Germany

Self-assembled atomic wires fabricated on semiconductor surfaces are promising candidates for future nanoelectronics. The Si(111)-(5×2)-Au surface is one of the examples where atomic nanowires appear. For a long time it has been the subject of experimental and theoretical studies. The experimental determination of the Au coverage has been recently revised to be 0.6 ML instead of 0.4 ML. Correspondingly, a structural model was proposed from first-principles calculations [1]. However, recently an alternative model is proposed from structural studies [2]. Still the surface reconstruction of the Si(111)-(5×2)-Au surface is under debate.

Here we present ab-initio calculations of structural and electronic properties of Si(111)-(5×2)-Au. To assess the accuracy of our first-principles total energy methods, we also used different exchange correlation functionals including the Perdew-Becke-Ernzerhof functional for solids and surfaces (PBEsol) and the van der Waals density functional (vdW-DF). We clearly favor the model proposed by Erwin et al. [1] versus that proposed by Abukawa and Nishigaya [2].

[1] S. C. Erwin et al., Phys. Rev. B 80, 155409 (2009).

[2] T. Abukawa und Y. Nishigaya, Phys. Rev. Lett. 110, 036102 (2013).