Ab initio strategy for muon site assignment in wide band gap fluorides

TL;DR

This paper presents an ab initio method using Density Functional Theory to accurately identify muon sites in wide band gap fluorides, addressing localization and structural relaxation challenges.

Contribution

The study introduces a validated computational strategy for muon site assignment in wide band gap materials, considering localization and lattice relaxation effects.

Findings

Successfully applied to LiF and YF3

Addresses muon delocalization and structural relaxation

Provides a reliable ab initio approach

Abstract

We report on an ab initio strategy based on Density Functional Theory to identify the muon sites. Two issues must be carefully addressed, muon delocalization about candidate interstitial sites and local structural relaxation of the atomic positions due to $\mu^+$-sample interaction. Here, we report on the validation of our strategy on two wide band gap materials, LiF and YF3, where localization issues are important because of the interplay between muon localization and lattice relaxation