A THEORETICAL INVESTIGATION OF THE HYPERFINE PROPERTIES OF NORMAL AND ANOMALOUS MUONIUM IN ELEMENTAL SEMICONDUCTORS - DIAMOND, SILICON AND GERMANIUM

A series of self-consistent local-spin-density molecular-cluster calculations has been performed to investigate hyperfine and superhyperfine properties of normal and anomalous muonium in elemental semiconductors (diamond, silicon and germanium). Various levels of accuracy have been used in order to explore the reliability of theoretical results. In particular, different model charges as well as different local-spin-density approximations for the exchange-correlation potential have been tested. The experimental trend of the hyperfine parameters has been theoretically reproduced and differences in the bonding interaction between the host and interstitial muonium along the series have been investigated. The satisfactory agreement between theoretical and experimental data can be considered a further proof of the relaxed bond centred model for anomalous muonium and it is very encouraging for the study of more complex systems.