First-Principles Cluster Study Of Electronic Structures, Locations And Hyperfine Interactions Of Isolated Atoms And Ions In Silicon

The electronic structures of the dilute transition metal (TM) impurities, V2+, Cr+, Mn2+, and Mn0 in silicon have been studied using the Hartree-Fock (HF) procedure combined with many-body perturbation theory (MBPT). The systems studied involved the TM impurities at the hexagonal interstitial (Hi), tetrahedral interstitial (Ti) and substitutional (S) locations. Investigations of the binding energy and local potential energy surface of the TM impurity-Si systems indicate that the TM impurities are binding at the Ti location. Hyperfine interaction constants (A) of the TM impurities at the Ti and S sites are presented and compared with available experimental results (Woodbury and Ludwig, J Phys Rev 117:102, 1960a, Phys Rev Lett 5:98, b) from Electron Paramagnetic Resonance (EPR) measurements. © 2010 Springer Science+Business Media B.V