Thermal electronic excitations in liquid metals

TL;DR

This paper develops a theoretical framework for calculating thermal electronic excitations in liquid metals, extending methods from crystal structures to liquids, and analyzes electronic densities of states for Na, Al, and Cu.

Contribution

It introduces a new approach for modeling electronic excitations in liquid metals based on appropriate reference structures, addressing accuracy issues and electron-nuclei interactions.

Findings

Electronic densities of states for Na, Al, and Cu liquids are compared to their crystal forms.

A method for calculating dominant electronic thermal excitation terms in liquids is proposed.

Discussion of electron-nuclei interactions in liquid metals is included.

Abstract

Thermal electronic excitations in metal crystals are calculated by starting with a reference structure for the nuclei: the crystal structure of the appropriate phase. Here we explain the corresponding theory for metal liquids, starting with an appropriate reference structure for a liquid. We explain the significance of these structures, and we briefly review how to find them and calculate their properties. Then we examine the electronic densities of states for liquid structures of Na, Al, and Cu, comparing them to their crystal forms. Next we explain how to calculate the dominant electronic thermal excitation term, considering issues of accuracy that do not arise in the crystal theory. Finally we briefly discuss the contribution from the interaction between excited electrons and moving nuclei.