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.

Second-order Raman spectra of diamond from ab initio phonon calculations / Windl, W.; Pavone, P.; Karch, K.; Schütt, O.; Strauch, D.; Giannozzi, P.; Baroni, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - 48:5(1993), pp. 3164-3170. [10.1103/PhysRevB.48.3164]

Second-order Raman spectra of diamond from ab initio phonon calculations

Giannozzi, P.;Baroni, S.
1993-01-01

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.
1993
48
5
3164
3170
Windl, W.; Pavone, P.; Karch, K.; Schütt, O.; Strauch, D.; Giannozzi, P.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12908
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