Royal Society of Chemistry, Physical Chemistry Chemical Physics, 37(21), p. 20939-20950, 2019
DOI: 10.1039/c9cp03185e
Full text: Unavailable
The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.