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Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface

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High Performance Computing in Science and Engineering ´16

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Abstract

Rare earth induced silicide phases of submonolayer height and 5 × 2 periodicity on the Si(111) surface are investigated by density functional theory and ab initio thermodynamics. The most stable silicide thin film consists of alternating Si Seiwatz and honeycomb chains aligned along the [1\(\overline{1}\) 0] direction, with rare earth atoms in between. This thermodynamically favored model is characterized by a minor band gap reduction compared to bulk Si and explains nicely the measured scanning tunneling microscopy images.

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Notes

  1. 1.

    It is also important to notice that the adsorption of divalent metals at the Si(111) typically leads to a n × 2 surface reconstruction, with n an odd integer. Thus, as suggested by Battaglia et al. [11], the 5 × 2 phase might be induced by divalent lanthanides such as Yb, Eu, Sm or Tm. In this case, they would give rise to completely different structures, similar to the reconstructions formed by deposition of divalent alkaline-metal earths (Mg, Ca, Sr, Ba). These are not investigated in this work, as we only consider lanthanides in the trivalent state (Dy3+,Tb3+).

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Acknowledgements

The Deutsche Forschungsgemeinschaft (DFG) is acknowledged for financial support (FOR1700, SCHM 1361/21). The calculations were performed at the High Performance Computing Center Stuttgart (HLRS) and the Paderborn Center for Parallel Computing (PC2).

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Authors and Affiliations

  1. Lehrstuhl für Theoretische Physik, Universität Paderborn, 33095, Paderborn, Germany

    S. Sanna, C. Dues, U. Gerstmann, E. Rauls, D. Nozaki, A. Riefer, M. Landmann, M. Rohrmüller, N. J. Vollmers, R. Hölscher, A. Lücke, C. Braun, S. Neufeld, K. Holtgrewe & W. G. Schmidt

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  1. S. Sanna
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Correspondence to S. Sanna .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Sanna, S. et al. (2016). Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface. In: Nagel, W.E., Kröner, D.H., Resch, M.M. (eds) High Performance Computing in Science and Engineering ´16. Springer, Cham. https://doi.org/10.1007/978-3-319-47066-5_12

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