First-principles cluster study of electronic structures, locations and hyperfine interactions of isolated atoms and ions in silicon

摘要

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 (H _i ), tetrahedral interstitial (T _i ) 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 T _i location. Hyperfine interaction constants (A) of the TM impurities at the T _i 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.