Pavone, Pasquale and Steininger, Bernhard and Strauch, Dieter (2001) First-principles study of Raman intensities in semiconductor systems. COMPUTATIONAL MATERIALS SCIENCE, 20 (3-4). pp. 363-370. ISSN 0927-0256
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We present a general method for the theoretical determination of the off-resonance Raman activity of semiconductor mixed systems such as substitutional alloys or superlattices, with the inclusion of strain effects. As basic tool, the density-functional perturbation theory has been used. The calculation of the Raman cross-section requires the knowledge of the lattice dynamics of the complete system. The description of semiconductor alloys or long-period superlattices requires large supercells, this makes the numerical effort of a direct ab initio calculation an unfeasible task. Simple procedures using the virtual-crystal (VCA) and the mass approximation fail in describing the effect of both the polarizability variations and the change in the local environment due to the local strain. We used a perturbative scheme which includes the potential fluctuations responsible for chemical disorder and the variations of the atomic Raman tensors. The method is applied to some III-V and Si/Ge semiconductor systems. (C) 2001 Elsevier Science B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PHONON DISPERSIONS; ALLOYS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Dieter Strauch |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Feb 2022 06:37 |
| Last Modified: | 14 Feb 2022 06:37 |
| URI: | https://pred.uni-regensburg.de/id/eprint/41684 |
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