Finite-temperature density-functional-theory investigation on the nonequilibrium transient warm-dense-matter state created by laser excitation

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.

Automated summary

A finite-temperature density-functional theory investigation was conducted to study the nonequilibrium transient electronic structure of warm dense materials created by laser excitation. The study revealed differences in electrical conductivity changes for materials with holes in inner shell orbitals or valence bands, providing insights into the physics of laser excitation experiments of warm dense matter.