First-principles calculations of strontium on Si(001)

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 0--4/3 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.