First-principles calculation of the electron dynamics in crystalline SiO2
First-principles calculation of the electron dynamics in crystalline SiO2
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DOI：
10.1088/0953-8984/21/6/064224
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发表时间：
2009-02
期刊：
影响因子：
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通讯作者：
T. Otobe;K. Yabana;J. Iwata
中科院分区：
文献类型：
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作者：
T. Otobe;K. Yabana;J. Iwata
我们用第一性原理描述了在弱和强两种光场作用下，晶态SiO_2中的电子动力学。我们依赖绝热局域密度近似的含时密度泛函理论，采用实空间和实时方法求解含时Kohn-Sham方程。对弱场的响应计算提供了有关介电函数的信息，而对强场的响应则显示了光学介质击穿。讨论了晶态SiO_2介电击穿的临界阈值，并与金刚石介电击穿的结果进行了比较。
We present a first-principles description for electron dynamics in crystalline SiO2 induced by an optical field in both weak and intense regimes. We rely upon the time-dependent density-functional theory with the adiabatic local-density approximation, and a real-space and real-time method is employed to solve the time-dependent Kohn–Sham equation. The response calculation to a weak field provides us with information on the dielectric function, while the response to an intense field shows the optical dielectric breakdown. We discuss the critical threshold for the dielectric breakdown of crystalline SiO2, in comparison with the results for diamond.