Abstract
The best known method for growing epitaxial oxides on silicon requires the deposition of 1/2 monolayer of an alkaline earth metal, usually Sr, as the first step; however, the details of this process are not well understood. Using first-principles density functional theory calculations, we compute the total energies and vibrational free energies of several classes of Sr on Si(001) structures. These structures, in particular those with submonolayer Si reconstructions, allow us to explain the observed phase diagram of submonolayer Sr on Si(001). We analyze the electronic states of key structures using maximally localized Wannier functions and present simulated scanning tunneling microscopy images of key structures and find that they compare well with recent experiments. Our results clarify the role of temperature in epitaxial oxide growth on silicon, predict an experimentally verified low temperature path to epitaxy, and may be important in finding pathways to epitaxy between silicon and other oxides.
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