Determination of the Electronic Localized-to-Extended-State Transition Point around the Metal-to-Insulator Transition Region of Fluid Mercury Using the Framework of Multifractal Analysis

TL;DR

This study investigates the metal-to-insulator transition in fluid mercury by analyzing electronic orbital states using multifractal analysis, revealing a transition from extended to localized states near the transition region.

Contribution

It introduces a multifractal analysis framework applied to ab initio molecular dynamics simulations to identify the electronic state transition in fluid mercury.

Findings

Reversal in size dependency of multifractal measure indicates state transition.

Transition from extended to localized electronic states near the metal-insulator boundary.

Simulation results support the existence of a localization transition in fluid mercury.

Abstract

The metal-to-insulator transition and the presence of the disorder induced localization of electronic orbitals of fluid mercury (f-Hg) were investigated. The electronic structure of f-Hg was simulated by means of ab initio molecular dynamics. To see the behavior of the simulation size dependency of the electronic orbital, systems with different number of atoms were simulated. The size dependency of the multifractal measure of the electronic orbitals reversed with decreasing the density, which suggests there exists the extended-to-localized-state transition near the metal-to-insulator transition region of f-Hg.