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• W2000823985 abstract "We have investigated the structural, electronic, and dynamical properties of the Si(100) surface within the density-functional theory. Our calculations are based on the plane-wave pseudopotential method combined with the slab supercell description for the surface. With the help of the Hellmann-Feynman forces, we have determined the equilibrium positions and the total energies of the tilted dimer p(2 × 1), p(2 × 2), and c(4 × 2) geometries. The higher-order reconstructions are similar in energy and slightly fa the asymmetric p(2 × 1) configuration. The calculated electronic structure of the p(2 × 2) and c(4 × 2) surfaces compares with the experimental data from photoemission spectroscopy. An ab initio linear-response formalism has been used to determine the phonon dispersion curves of the tilted dimer Si(100) p(2 × 1) surface along the high-symmetry directions of the surface Brillouin zone. A comparison of our results with the additionally calculated phonons at the J̄ point of the c(4 × 2) arrangement shows only small differences which arise from correlation along the dimer rows. We also observe a low-frequency dimer twisting mode which is expected to support dimer flipping processes." @default.
• W2000823985 created "2016-06-24" @default.
• W2000823985 creator A5059595917 @default.
• W2000823985 creator A5085847246 @default.
• W2000823985 date "1995-12-01" @default.
• W2000823985 modified "2023-10-15" @default.
• W2000823985 title "Ab initio calculation of the structure, electronic states, and the phonon dispersion of the Si(100) surface" @default.
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• W2000823985 doi "https://doi.org/10.1016/0039-6028(95)00802-0" @default.
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