First-principles calculations of strontium on Si(001)

Christopher R. Ashman; Clemens J. Foerst; Karlheinz Schwarz; Peter E. Bloechl

doi:10.1103/PhysRevB.69.075309

First-principles calculations of strontium on Si(001)

Condensed Matter 2007-05-23 v1

Authors: Christopher R. Ashman , Clemens J. Foerst , Karlheinz Schwarz , Peter E. Bloechl

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Abstract

This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds monolayers and relate them to experimentally reported data. A phase diagram is proposed. We predict phases at 1/6, 1/4, 1/2, 2/3 and 1 monolayers. Our results are expected to provide valuable information in order to understand heteroepitaxial growth of a prominent class of high-K oxides around SrTiO3. The insight obtained for strontium is expected to be transferable to other alkaline earth metals.

Keywords

first-principles calculations strontium on silicon surface reconstruction phase diagram heteroepitaxial growth high-K oxides

Cite

@article{arxiv.cond-mat/0308621,
  title  = {First-principles calculations of strontium on Si(001)},
  author = {Christopher R. Ashman and Clemens J. Foerst and Karlheinz Schwarz and Peter E. Bloechl},
  journal= {arXiv preprint arXiv:cond-mat/0308621},
  year   = {2007}
}

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