论文标题
有限温度密度的功能理论研究对激光激发产生的非平衡瞬态暖密度状态
Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation
论文作者
论文摘要
我们提出了一个有限的温度密度功能理论研究，该研究由激光激发产生的温度li，al，cu和au的非平衡瞬态电子结构。光子可以根据光子能从内壳轨道或价带中激发电子，并引起样品的相应加热。当孔位于内壳3S轨道中时，观察到与3D轨道相关的局部状态。这些材料在非平衡状态下的电导率是使用Kubo-Greenwood公式计算的。与平衡状态相比，电导率的变化对于内壳轨道或价带的孔的情况不同。这归因于两个因素的竞争：由于核心电子的筛选减少而导致轨道能的移位，以及由于电子激发而引起的化学潜力的增加。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理解温暖量的激光激发实验的物理。
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.
