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Full ab initio calculation of second‐order Raman spectra of semiconductors
Author(s) -
Windl W.,
Karch K.,
Pavone P.,
Schütt O.,
Strauch D.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560615
Subject(s) - raman spectroscopy , polarizability , ab initio , semiconductor , spectral line , ab initio quantum chemistry methods , perturbation theory (quantum mechanics) , chemistry , phonon , germanium , overtone , silicon , density functional theory , diamond , molecular physics , atomic physics , computational chemistry , condensed matter physics , physics , quantum mechanics , molecule , organic chemistry
We present the first full ab initio calculation of second‐order Raman spectra in semiconductors based on density functional perturbation theory. The method is applied to the Γ 1 +spectra of the elemental semiconductors diamond, silicon, and germanium and reproduces the experimental data excellently. Using first‐principles phonons, we also calculated the corresponding overtone densities of states and Γ 1 +Raman spectra employing phenomenological polarizability coefficients. Finally, we analyze the results of the different approaches pointing out the relevance of a full first‐principles derivation. © 1995 John Wiley & Sons, Inc.
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