Theoretical Studies of the Spin Hamiltonian Parameters for Fe0 and Mn– in Silicon Center

Abstract

The spin Hamiltonian parameters (g factors and the hyperfine structure constants) for the octahedral interstitial Fe0and Mn in silicon are theoretically investigated using the perturbation formulas of these parameters for a 3d8ion under octahedral environments based on the cluster approach. The theoretical results show good agreement with the experimental data, and the ligand contributions should be considered due to the strong covalency of the systems. The interstitial occupation of the above novel 3d8impurities of rare valence states in silicon is discussed.