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Lookup NU author(s): Dr Jon Goss,
Professor Patrick Briddon
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The assignments of self-interstitial clusters to the AA12 electron paramagnetic resonance (EPR) center and the di-interstitial to the P6 EPR center were discussed. Results were derived using first principle density functional method employing Gaussian orbitals. Electrical levels of the single interstitial were found by taking the relaxed structures from the supercell and embedding them in 297 atom clusters. Results indicated that the single interstitial was stable at the T site in the positive and double positive charge state, with a symmetry and spin density consistent with the AA12 EPR centre.
Author(s): Briddon PR; Goss JP; Eberlein TAG; Pinho N; Jones R; Coomer BJ; Oberg S
Publication type: Article
Publication status: Published
Journal: Physica B: Condensed Matter
ISSN (print): 0921-4526
ISSN (electronic): 1873-2135
Publisher: Elsevier B.V.
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