First-principles calculations of strontium on Si(001)

Details First-principles calculations of strontium on Si(001) First-principles calculations of strontium on Si(001)

2003-08-29

arxiv.org/abs/cond-mat/0308621v1

Phys. Rev. B 69, 075309 (2004)

Physics

Condensed Matter

Scientific paper

10.1103/PhysRevB.69.075309

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.

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