Deinzer, Gernot and Strauch, Dieter (2002) Raman tensor calculated from the 2n+1 theorem in density-functional theory. PHYSICAL REVIEW B, 66 (10): 100301. ISSN 1098-0121
Full text not available from this repository.Abstract
In this work we present a method to determine the Raman coefficients of tetrahedrally bonded semiconductors directly in density-functional theory. For this purpose we apply the 2n+1 theorem to derive an analytical expression for the Raman tensor. To the best of our knowledge, this is the first ab initio application of the 2n+1 theorem involving mixed third-order derivatives of the total energy in terms of phonon displacements and electric fields. Numerical results are given for Si, Ge, and various III-V compounds. Furthermore we compare our results with those obtained by frozen-phonon-like calculations and experimental data where available. Our approach can be easily extended to the calculation of Raman tensors for larger systems with other symmetries.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PERTURBATION-THEORY; SUSCEPTIBILITY; SEMICONDUCTORS; POLARIZATION; PHONONS; WANNIER; SOLIDS; |
| 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: | 01 Sep 2021 11:20 |
| Last Modified: | 01 Sep 2021 11:20 |
| URI: | https://pred.uni-regensburg.de/id/eprint/39948 |
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