  The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3
heterointerface are investigated by first principles total energy calculations
combined with a newly developed "modified basin-hopping" method. It is found
that all interface Si atoms are fourfold coordinated due to the formation of
Si-O and unexpected covalent Si-Al bonds in the new abrupt interface model. And
the interface has perfect electronic properties in that the unpassivated
interface has a large LDA band gap and no gap levels. These results show that
it is possible to have clean semiconductor-oxide interfaces.
