We obtain the multiplet energies for several rare earth (RE) ions by ab initio molecular orbital calculations including the spin-orbit interaction working on 4f electrons of RE. Because of a limitation of the ability of computations, the lower lying multiplet energies for Ce3+, Nd3+, Eu3+, Gd3+ and Er3+ ions were calculated in this report. For the excitations of 4f electrons, the spin multiplicity in the multiplet terms for 4fn electrons does not hold (not always ΔS=0) both in initial and final states by mixing different S states upon spin-orbit interaction. We estimated the possibility of the transitions for the multiplet terms for RE ions with use of the obtained electronic spin states of the 4f electrons.
ASJC Scopus subject areas
- Electrical and Electronic Engineering