Lattice relaxation for normal muonium in diamond

S. Estreicher, D. S. Marynick

Research output: Contribution to journalArticlepeer-review

5 Scopus citations


The effects of symmetric lattice relaxation around the tetrahedral (T) and the hexagonal (H) interstitial sites are calculated for normal muonium (Mu) in diamond using the non-semiempirical method of Partial Retention of Diatomic Differential Overlap (PRDDO). We use clusters containing 3 and 4 host atom shells around the T and the H sites (C20H32 and C30H40). The only significant relaxations are the outward displacement of the 6 nearest neighbors (NN) to the H site and, when the muon is at the T site, the simultaneous outward displacement of the first and second NN to the T site. In the case of diamond, the effects of these relaxations on the energy profiles and spin densities are small.

Original languageEnglish
Pages (from-to)613-617
Number of pages5
JournalHyperfine Interactions
Issue number1-4
StatePublished - Dec 1986


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