The muonium donor in rutile TiO2 and comparison with hydrogen

Abstract

Muonium, a positive muon and an electron, is often used as an experimentally accessible substitute for hydrogen in materials research. In semiconductors and insulators, a large amount of information on the hydrogen behavior is deduced from this analogy; however, it is seldom demonstrated that this procedure is justified. We show here, via a comparison of the hyperfine interactions, that in TiO2 muonium and hydrogen form the same configuration with the same basic electronic structure. A detailed description of the bonding characteristics of the muon to the Ti3+ polaron is presented. The special role of muon motion within the so-called oxygen channel in the rutile structure, which occurs at a lower temperature than for hydrogen, is emphasized.