Stigler, W. and Pavone, P. and Fritsch, J. (1998) Structural and dynamical properties of Ge(001) in comparison with Si(001) and C(001). PHYSICAL REVIEW B, 58 (20). pp. 13686-13697. ISSN 1098-0121, 1550-235X
Full text not available from this repository.Abstract
We present the results of an ab initio calculation of the structural and dynamical properties of the (001) surfaces of Ge and Si. The computations have been performed within density-functional theory and density-functional perturbation theory. The calculated reconstruction parameters show an excellent agreement with previous theoretical investigations and experimental data. First, we have determined the phonon dispersion in the tilted dimer p(2 x I) reconstruction. The surface vibrations of Si(001) deviate from those of Ge(001) by characteristic shifts in the frequency of the phonon modes. This fact relates to chemical trends in the reconstruction behavior which are also discussed in comparison with the vibrational properties of the C(001) surface. Furthermore, complete dispersion curves of the surface modes of the c(4 x 2) and p(2 X 2) phases of Ce(001) and Si(001) were determined using local-coupling transfer, which is a method for modeling dynamical matrices of large-size superstructures. The phonon modes of the higher-order reconstructions show trends similar to those of the p(2 x 1) reconstructions. Finally, the interpretation of experimental data from inelastic helium-atom scattering indicates a correlation of the surface dimers with local c(4 x 2) or p(2 x 2) symmetry at room temperature. [S0163-1829(98)04043-0].
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AB-INITIO CALCULATION; X-RAY-DIFFRACTION; ELECTRONIC-STRUCTURE; MOLECULAR-DYNAMICS; PHONON-DISPERSION; SI(100) SURFACE; GE(100) SURFACE; RECONSTRUCTION; STATES; SEMICONDUCTORS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Feb 2023 05:26 |
| Last Modified: | 23 Feb 2023 05:26 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49348 |
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