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.
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. DOI: 10.1103/PhysRevB.87.115148
Ab initio strategy for muon site assignment in wide band gap fluorides / Bernardini, F.; Bonfa', Pietro; Massidda, S.; DE RENZI, Roberto. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 87:11(2013), pp. 115148-1-115148-7. [10.1103/PhysRevB.87.115148]
Ab initio strategy for muon site assignment in wide band gap fluorides
BONFA', Pietro;
2013
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. DOI: 10.1103/PhysRevB.87.115148
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