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Finite-temperature density-functional-theory investigation on the nonequilibrium transient warm-dense-matter state created by laser excitation
Physical Review E ( IF 2.4 ) Pub Date : 2021-01-22 , DOI: 10.1103/physreve.103.013210
Hengyu Zhang , Shen Zhang , Dongdong Kang , Jiayu Dai , M. Bonitz

We present a finite-temperature density-functional-theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell orbitals or from the valence bands according to the photon energy, and give rise to isochoric heating of the sample. Localized states related to the 3d orbital are observed for Cu when the hole lies in the inner shell 3s orbital. The electrical conductivity for these materials at nonequilibrium states is calculated using the Kubo-Greenwood formula. The change of the electrical conductivity, compared to the equilibrium state, is different for the case of holes in inner shell orbitals or the valence band. This is attributed to the competition of two factors: the shift of the orbital energies due to reduced screening of core electrons, and the increase of chemical potential due to the excitation of electrons. The finite-temperature effect of both the electrons and the ions on the electrical conductivity is discussed in detail. This work is helpful to better understand the physics of laser excitation experiments of warm dense matter.

中文翻译:

激光激发产生的非平衡瞬态热致密状态的有限温度密度泛函理论研究

我们提出了由激光激发产生的热致密的Li,Al,Cu和Au的非平衡瞬态电子结构的有限温度密度泛函理论研究。光子根据光子能量从内壳轨道或价带激发电子,并引起样品的等速加热。与3d 当孔位于内壳中时,观察到铜的轨道 3s轨道。使用Kubo-Greenwood公式计算这些材料在非平衡状态下的电导率。相对于平衡状态,电导率的变化对于内壳轨道或价带中的孔而言是不同的。这归因于两个因素的竞争:由于减少了对核心电子的筛选而导致的轨道能量移动,以及由于电子的激发而使化学势增加。详细讨论了电子和离子对电导率的有限温度效应。这项工作有助于更好地了解热致密物质的激光激发实验的物理原理。
更新日期:2021-01-22
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