Fritsch, Jürgen and Pavone, Pasquale (1995) Ab initio calculation of the structure, electronic states, and the phonon dispersion of the Si(100) surface. SURFACE SCIENCE, 344 (1-2). pp. 159-173. ISSN 0039-6028, 1879-2758
Full text not available from this repository.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 x 1), p(2 x 2), and c(4 x 2) geometries. The higher-order reconstructions are similar in energy and slightly favored above the asymmetric p(2 x 1) configuration. The calculated electronic structure of the p(2 x 2) and c(4 x 2) surfaces compares very well 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 x 1) surface along the high-symmetry directions of the surface Brillouin zone. A comparison of our results with the additionally calculated phonons at the (J) over bar point of the c(4 x 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ANGLE-RESOLVED-PHOTOEMISSION; VIBRATIONAL EXCITATIONS; TOTAL-ENERGY; SEMICONDUCTOR SURFACES; SI(001)-(2X1) SURFACE; MOLECULAR-DYNAMICS; ASYMMETRIC DIMERS; SILICON SURFACES; ATOMIC-STRUCTURE; RECONSTRUCTIONS; density functional calculations; low index single crystal surfaces; silicon; surface electronic phenomena; surface phonons; surface relaxation and reconstruction |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Nov 2023 10:20 |
| Last Modified: | 15 Nov 2023 10:20 |
| URI: | https://pred.uni-regensburg.de/id/eprint/52156 |
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