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We present a systematic study of the atomic and electronic structure of theSi(111)-(5x2)-Au reconstruction using first-principles electronic structurecalculations based on the density functional theory. We analyze the structuralmodels proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], thoseproposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and acompletely new structure that was found during our structural optimizations. Westudy in detail the energetics and the structural and electronic properties ofthe different models. For the two most stable models, we also calculate thechange in the surface energy as a function of the content of silicon adatomsfor a realistic range of concentrations. Our new model is the energeticallymost favorable in the range of low adatom concentrations, while Erwin's "5x2"model becomes favorable for larger adatom concentrations. The crossing betweenthe surface energies of both structures is found close to 1/2 adatoms per 5x2unit cell, i.e. near the maximum adatom coverage observed in the experiments.Both models, the new structure and Erwin's "5x2" model, seem to provide a gooddescription of many of the available experimental data, particularly of theangle-resolved photoemission measurements

physical review. b, condensed matter and materials physics

First-principles study of the atomic and electronic structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi><mml:mrow><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mn>5</mml:mn><mml:mo>×</mml:mo><mml:mn>2</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mtext>−</mml:mtext><mml:mi mathvariant="normal">Au</mml:mi></mml:mrow></mml:math>surface …

First-principles study of the atomic and electronic structure of theSi(111)−(5×2)−Ausurface …