Spin – orbit coupling and quasi – nephelauxetic effect in Ce3+

Accurately predicting optical properties of rare-earth, aluminate scintillators: influence of electron–hole correlation

“…Second, it allows inter-system crossings between bright and dark exciton states, 80 effectively changing the nature of the available decay channels. Third, because Ce 3+ is susceptible to nephelauxetic expansion, 81 the spin-orbit interaction increases the delocalization of virtual Ce d states relative to the non-spin-orbit coupled solution. In spite of these, we find that including the spin-orbit coupling only changes the result by a few nanometers, and suspect each of these effects to generally be a weak correction to the predicted wavelengths.…”