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 μ+-sample interaction. Here, we verify our strategy's validity focusing on two wide band gap materials, LiF and YF3, where both μ+ delocalization and crystal lattice relaxation play an important role in determining the μ+ stopping site positions.
|Tipologia ministeriale:||Articolo su rivista|
|Appare nelle tipologie:||1.1 Articolo su rivista|