Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
S. Estreicher, A.K. Ray, J.L. Fry, and D.S. Marynick, Phys. Rev. Lett. 55 (1985), 1976.
S. Estreicher, A.K. Ray, J.L. Fry, and D.S. Marynick, submitted to Phys. Rev. B.
A. Mainwood and A.M. Stoneham, J. Phys. C 17 (1984), 2513.
T.A. Halgren and W.N. Lipscomb, J. Chem. Phys. 58 (1973), 1569.
T.A. Halgren, D.A. Kleier, J.H. Hall, L.D. Brown, and W.N. Lipscomb, J. Am. Chem. Soc. 100 (1978), 6595.
D.S. Marynick and W.N. Lipscomb, Proc. Nat. Acad. Sc. (USA) 79 (1982), 1341.
S. Estreicher and D.S. Marynick, to be published.
E. Holzschuh, W. Kundig, P.F. Meier, B.D. Patterson, J.P.F. Sellschop, M.C. Stemmet, and H. Appel, Phys. Rev. A 25 (1982), 1272.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Estreicher, S., Marynick, D.S. Lattice relaxation for normal muonium in diamond. Hyperfine Interact 32, 613–617 (1986). https://doi.org/10.1007/BF02394964
Issue Date:
DOI: https://doi.org/10.1007/BF02394964