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

BERNARDINI, FABIO;Bonfa P;Massidda S;De Renzi R.

2013-01-01

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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 verify our strategy's validity focusing on two wide band gap materials, LiF and YF3, where both mu(+) delocalization and crystal lattice relaxation play an important role in determining the mu(+) stopping site positions.