Universal scaling of the electronic and the elastic energies of small polarons revealed by high-throughput first-principles calculations

TL;DR

This study reveals a universal linear relationship between the energy gap and elastic energy of small polarons across various scintillator materials, based on high-throughput first-principles calculations.

Contribution

It uncovers a universal scaling law linking electronic and elastic energies of small polarons, validated across diverse materials using advanced computational methods.

Findings

Universal linear relation between energy gap and elastic energy.

Significant differences in polaron characteristics among material types.

Validation of the scaling law through high-throughput calculations.

Abstract

Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally efficient first-principles method, the polaron self-interaction correction (pSIC). The key characteristics of small hole polarons, including their geometries, energies and degree of localization, are found vastly different from halides to oxides to systems with open-shell cations. Nevertheless, we find a universal linear relation between the energy gap separating the bound hole level from the valence band maximum and the elastic energy associated with the lattice displacement field that accompanies the polaron.