WINDL, W and PAVONE, P and KARCH, K and SCHUTT, O and STRAUCH, D and GIANNOZZI, P and BARONI, S (1993) 2ND-ORDER RAMAN-SPECTRA OF DIAMOND FROM AB-INITIO PHONON CALCULATIONS. PHYSICAL REVIEW B, 48 (5). pp. 3164-3170. ISSN 0163-1829,
Full text not available from this repository.Abstract
The second-order Raman spectra of diamond and silicon have been calculated using ab initio phonons and phenomenological polarizability coefficients. The sharp peak in the spectrum of diamond near the two-phonon cutoff is explained by a maximum in the vibrational density of states; this maximum originates from the uppermost phonon branch whose frequencies are calculated to have a minimum at the Brillouin-zone center. This frequency minimum as well as the sharp Raman peak are unique to diamond and do not occur for the other group-IV semiconductors. In our calculation based on harmonic ab initio lattice dynamics neither two-phonon bound states nor polarizability matrix element effects are needed to explain the peak, and we feel that the longstanding controversy about its origin has been resolved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 2-PHONON BOUND-STATES; BOND CHARGE; SEMICONDUCTORS; DYNAMICS; ABSENCE; SILICON; DENSITY; |
| Depositing User: | Dr. Gernot Deinzer |
| Last Modified: | 19 Oct 2022 08:42 |
| URI: | https://pred.uni-regensburg.de/id/eprint/53868 |
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