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First-principles description for coherent phonon generation in diamond.

Y Shinohara¹, Y Kawashita, J-I Iwata

¹Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan. shinohara@nucl.ph.tsukuba.ac.jp

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|March 10, 2011

Summary

We describe coherent phonon generation in diamond using time-dependent density functional theory. Our findings align with experimental observations regarding selection rules and laser intensity dependence.

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Area of Science:

Condensed Matter Physics
Materials Science
Computational Physics

Background:

Coherent phonon generation is crucial for ultrafast material dynamics.
Understanding electron-phonon coupling is key to controlling material properties.

Purpose of the Study:

To provide a first-principles theoretical framework for coherent phonon generation in diamond.
To investigate electron dynamics in diamond under ultrashort laser pulses.

Main Methods:

Utilizing time-dependent density functional theory (TDDFT).
Solving the time-dependent Kohn-Sham equation in real time.
Simulating electron dynamics in a periodic solid subjected to ultrashort laser pulses.

Main Results:

Calculated ionic forces accurately predict selection rules for phonon generation.
The model successfully reproduces the dependence of phonon generation on laser intensity.
Demonstrated the capability of TDDFT to describe ultrafast electron-phonon interactions.

Conclusions:

The first-principles approach accurately describes coherent phonon generation in diamond.
TDDFT provides a reliable tool for studying laser-induced dynamics in solids.
The findings offer insights into controlling lattice vibrations via light-matter interactions.