ATOMIC GEOMETRY, ELECTRONIC-STRUCTURE, AND VIBRATIONAL PROPERTIES OF THE GE(001)(2X1) SURFACE

Results of nb initio pseudopotential calculations for atomic geometry, bonding, and electronic band structure of the Ge(001)(2 X 1) surface are presented and discussed. These are then used as input for calculat ions of the vibrational properties of this surface within the adiabati c bond-charge model. The phonon spectrum thus obtained is compared in detail with that of the Si(001)(2 X 1) surface. The spectra and atomic displacement patterns are found to show marked qualitative similariti es, while quantitative differences are attributed to the mass differen ce between Si and Ge atoms. [S0163-1829(98)06208-0].