Regensburg 1998 – wissenschaftliches Programm
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HL: Halbleiterphysik
HL 24: Poster II
HL 24.24: Poster
Mittwoch, 25. März 1998, 10:30–19:00, A
Infrared absorption in amorphous silicon from ab initio molecular dynamics — •Alberto Debernardi1, Marco Bernasconi2, Manuel Cardona1, and Michele Parrinello1 — 1Max-Planck-Institut für Festkörperforschung, Heisenbergstr. 1, 70569 Stuttgart, Germany — 2Istituto Nazionale di Fisica della Materia e Dipartimento di Scienza dei Materiali, Universitá di Milano, via Emanueli 15, Milano, Italy
We present an ab initio calculation of the infrared vibrational spectrum of amorphous silicon. The electron polarization, which is the main ingredient to obtain the infrared spectra, is evaluated using the recent formulation in terms of Berry’s phase, while the time evolution of the system is studied using Car-Parrinello molecular dynamics. Our results are in quantitative agreement with experimental data and also with the results of empirical calculations based on a bond-dipole model.