Structural and dynamical properties of the Ge(001)/Sb(2?) surface

摘要

The structural properties of the Ge(001)/Sb(2?) surface were investigated by using the density functional theory. The calculated structural parameters for this surface are in good agreement with previous experimental and theoretical results. In addition to structural properties, we present the complete phonon spectrum of this surface as calculated from first principles employing density functional theory. We have compared the phonon spectrum of this surface with that of the clean Ge(001)(2?) surface in detail. We have found that adsorption of Sb results in several characteristic phonon modes.