Heteroepitaxial growth of high-K gate oxides on silicon: insights from first-principles calculations on Zr on Si(001)

Clemens J. Foerst, Peter E. Bloechl, Karlheinz Schwarz

Metal deposition of Zr an a Si(001) surface has been studied by state-of-the-art electronic structure calculations. The energy per Zr adatom as a function of the coverage shows, th…