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The Illustris++ Project: The Next Generation of Cosmological Hydrodynamical Simulations of Galaxy Formation Read chapter Read first chapter

2016 | OriginalPaper | Chapter

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

Authors : 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

Published in: High Performance Computing in Science and Engineering ´16

Publisher: Springer International Publishing

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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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previous chapter Growth, Structural and Electronic Properties of Functional Semiconductors Studied by First Principles
next chapter Computational Analysis of Li Diffusion in NZP-Type Materials by Atomistic Simulation and Compositional Screening
Footnotes
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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Metadata
Title
Submonolayer Rare Earth Silicide Thin Films on the Si(111) Surface
Authors
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
Copyright Year
2016
Book
High Performance Computing in Science and Engineering ´16

Print ISBN: 978-3-319-47065-8

Electronic ISBN: 978-3-319-47066-5

Copyright Year: 2016

DOI
https://doi.org/10.1007/978-3-319-47066-5_12

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