Coherent phonon generation in time-dependent density functional theory

Shinohara, Yasushi*; Yabana, Kazuhiro*; Kawashita, Yosuke*; Iwata, Junichi*; Otobe, Tomohito; Bertsch, G. F.*

We apply the adiabatic time-dependent density functional theory (TDDFT) to the generation of coherent optical phonons in Si crystals by intense laser pulses. The theory reproduces the main phenomena observed experimentally: dependence on polarization, strong growth at the direct band gap, and the change in phase from below to above the band gap. Both show that two mechanisms invoked in phenomenological theory, namely, impulsively stimulated Raman scattering and displacive excitation, are present in the TDDFT. The calculated phase of the coherent phonon is in qualitative agreement with experiment and with phenomenological modeling in the vicinity of the direct band gap. At higher laser frequencies, the TDDFT predicts additional structure not present in the modeling.