Ab initio calculation of thermodynamic, transport, and optical properties of CH$_2$ plastics

TL;DR

This study uses ab initio methods to calculate thermodynamic, transport, and optical properties of CH$_2$ plastics across a wide temperature range, revealing key behaviors of electrical conductivity and optical spectra.

Contribution

It provides a comprehensive ab initio analysis of CH$_2$ plastics' properties, including temperature-dependent conductivity and optical responses, based on quantum molecular dynamics and density functional theory.

Findings

Electrical conductivity increases rapidly between 5 kK and 10 kK.

Conductivity remains nearly constant between 20 kK and 60 kK.

Optical conductivity shows a non-Drude peak at around 10 eV.

Abstract

This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH$_2$ at density 0.954 g/cm$^3$ in the temperature range from 5 kK up to 100 kK. The calculation is based on the quantum molecular dynamics, density functional theory and the Kubo-Greenwood formula. The temperature dependence of the static electrical conductivity $\sigma(T)$ has a step-like shape: $\sigma(T)$ grows rapidly for 5 kK <= $T$ <= 10 kK and is almost constant for 20 kK <= $T$ <= 60 kK. The additional analysis based on the investigation of the electron density of states (DOS) is performed. The rapid growth of $\sigma(T)$ at 5 kK<= $T$ <= 10 kK is connected with the increase of DOS at the electron energy equal to the chemical potential $\epsilon = \mu$. The frequency dependence of the dynamic electrical conductivity $\sigma_1(\omega)$ at 5 kK has the distinct non-Drude shape with the peak at $\omega \approx 10$ eV. This behavior of $\sigma_1(\omega)$ was explained by the dip at the electron DOS.