RESUMEN
The combination of isochoric heating of solids by free-electron lasers (FELs) and in situ diagnostics by X-ray Thomson scattering (XRTS) allows for measurements of material properties at warm dense matter (WDM) conditions relevant for astrophysics, inertial confinement fusion, and materials science. In the case of metals, the FEL beam pumps energy directly into electrons with the lattice structure of ions being nearly unaffected. This leads to a unique transient state that gives rise to a set of interesting physical effects, which can serve as a reliable testing platform for WDM theories. In this work, we present extensive linear-response time-dependent density functional theory (TDDFT) results for the electronic dynamic structure factor of isochorically heated copper with a face-centered cubic lattice. At ambient conditions, the plasmon is heavily damped due to the presence of d-band excitations, and its position is independent of the wavenumber. In contrast, the plasmon feature starts to dominate the excitation spectrum and has a Bohm-Gross-type plasmon dispersion for temperatures T ≥ 4 eV, where the quasi-free electrons in the interstitial region are in the WDM regime. In addition, we analyze the thermal changes in the d-band excitations and outline the possibility to use future XRTS measurements of isochorically heated copper as a controlled testbed for WDM theories.
RESUMEN
Ionization is a problematic quantity in that it does not have a well-defined thermodynamic definition and yet it is a key parameter within plasma modeling. One still therefore aims to find a consistent and unambiguous definition for the ionization state. Within this context we present finite-temperature density functional theory calculations of the ionization state of carbon in CH plasmas using two potential definitions: one based on counting the number of continuum electrons, and another based on the optical conductivity. Differences of up to 10% are observed between the two methods. However, including "Pauli forbidden" transitions in the conductivity reproduces the counting definition, suggesting such transitions are important to evaluate the ionization state.
RESUMEN
We present experimental observations of K_{ß} emission from highly charged Mg ions at solid density, driven by intense x rays from a free electron laser. The presence of K_{ß} emission indicates the n=3 atomic shell is relocalized for high charge states, providing an upper constraint on the depression of the ionization potential. We explore the process of state relocalization in dense plasmas from first principles using finite-temperature density functional theory alongside a wave-function localization metric, and find excellent agreement with experimental results.