Abstract
The location and hyperfine properties of muonium in AlP is investigated by the unrestricted Hartree-Fock cluster procedure. Two minima are found, one at the aluminium tetrahedral interstitial site, and the other at the corresponding phosphorus site. The former is deeper by 0.25 eV and separated from the other minimum by a steep maximum of 0.63 eV in the hexagonal region. Using the calculated electronic wave functions, the muon hyperfine constant, after vibrational averaging, comes out smaller than the value for free muonium, the ratio being 0.93. This value is, however, significantly higher than the experimental results in GaP and GaAs.
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