Ab-initio simulations on growth and interface properties of epitaxial   oxides on silicon
  The replacement of SiO2 by so-called high-k oxides is one of the major challenges for the semiconductor industry to date. Based on electronic structure calculations and ab-initio molecular dynamics simulations, we are able to provide a consistent picture of the growth process of a class of epitaxial oxides around SrO and SrTiO3. The detailed understanding of the interfacial binding principles has also allowed us to propose a way to engineer the band-offsets between the oxide and the silicon substrate. 
Clemens J. Foerst, Christopher R. Ashman, Karlheinz Schwarz, Peter E.   Bloechl