Mechanism of Superhyperfine Structure in SnO2:V4+

Abstract

Molecular orbital theory has been applied to SnO₂:V⁴⁺ to account for the large and small superhyperfine structure observed by From et al. The unpaired spin density at the next‐nearest ligand tin nucleus is formulated. The result can be intepreted as due to two electron‐transfer processes. The first comes from the formation of antibonding molecular orbital. The second arises from the configuration mixing. The first process is found to be dominant and is proportional to the square of overlap integral between vanadium 3d and tin 5s orbitals. Calculated ratio of the large and small superhyperfine structure is in good agreement with experiment.