Modeling of material properties after ultrashort laser and XUV excitation
Modeling of material properties after ultrashort laser and XUV excitation
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超短激光和 XUV 激发后材料特性的建模
DOI：
10.1007/s00339-012-7183-0
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Martin E. Garcia
中科院分区：
文献类型：
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作者：
E. S. Zijlstra;Fairoja Cheenicode Kabeer;B. Bauerhenne;T. Zier;N. Grigoryan;Martin E. Garcia
通过第一性原理计算，我们研究了通过强飞秒激光或极紫外（XUV）脉冲激发来操纵不同材料的结构性质的可能性。对于硅和氮化硼纳米管，我们进行了从头算分子动力学模拟使用的代码CHIVES，在我们的小组开发，以描述其激光诱导的结构动力学。对于这两种材料，我们确定了损伤阈值。我们还研究了镁和铜对超短XUV激发的结构响应。为此，我们进行了冻结声子计算的基础上的全电子密度泛函理论，并允许的核心空穴激发的可能性。我们发现，铜进行键硬化和镁键软化后，创建的核心孔和热电子，我们定义的键强度的振动频率。
By means of first principles calculations, we studied the possibility of manipulating structural properties of different materials via excitation with intense femtosecond laser or extreme ultraviolet (XUV) pulses. For silicon and boron-nitride nanotubes, we performed ab initio molecular dynamics simulations using the code CHIVES, developed in our group, to describe their laser-induced structural dynamics. For both materials, we determined the damage thresholds. We also investigated the structural response of magnesium and copper to ultrashort XUV excitation. For this purpose, we performed frozen-phonon calculations based on all-electron density functional theory and allowed the possibility of core-hole excitation. We found that Cu undergoes bond hardening and Mg bond softening upon creation of core holes and hot electrons, where we defined the bond strength by the vibrational frequencies.