相干声子探测中探测信号的调制：解析和第一性原理计算分析
Modulation of probe signal in coherent phonon detection revisited: Analytical and first-principles computational analyses
摘要：
以金刚石为例，从理论上研究了在有和没有光谱分辨的情况下，泵浦探测法测量相干声子时探测信号的调制。基于含时密度泛函理论的分析研究和第一性原理计算被用来阐明探测信号的调制机制。系统地研究了边界效应和体效应，着重研究了相干声子的调制与原子运动之间的相位关系。边界效应的调制与相干声子振幅同相，而体效应的调制与相干声子振幅有$π/2$相位差。在体效应的调制中出现了很强的频率依赖性，而在边界效应的调制中没有频率依赖性。第一性原理计算支持分析结果的可靠性。
英文摘要：
Modulation of probe signal in pump-probe measurements of coherent phonons in dielectrics, with and without spectral resolution, are investigated theoretically taking diamond as an example. Analytical investigation as well as first-principles calculations based on time-dependent density functional theory is utilized to clarify the mechanism of the modulation of the probe signals. Boundary and bulk effects are investigated systematically, putting emphasis on the phase relation between the modulation and the atomic motion of the coherent phonon. They are summarized as follows: Modulation by the boundary effect is in phase with the coherent phonon amplitude, while that by the bulk effect shows $π/2$ phase difference. Strong frequency dependence appears in the modulation by the bulk effect, while no frequency dependence by the boundary effect. First-principles calculations support the reliability of the analytical result.
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