First-principles calculations of strontium on Si(001)

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.

References in corpus (2)

• The interface between silicon and a high-k oxide
• The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study

Cited by in corpus (6)

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• The chemistry of La on the Si(001) surface
• Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon
• The interface between a polar perovskite oxide and silicon from monoatomic lines
• An ab initio approach to anisotropic alloying into the Si(001) surface