Theoretical investigation of 4f3↔4f25d transitions in Nd3+:LiYF4 crystal

Abstract A theoretical investigation of the Nd 3+ 4f 3 ↔ 4f 2 5d interconfigurational transitions in the tetragonal Nd 3+ :LiYF 4 crystal is performed. The calculation reproduces quite well the spectral shape as well as the intensity of the experimental spectra. Moreover, it is found that the absorption maximum moves toward higher 4f 2 5d energies when the chosen initial 4f 3 sublevel itself shifts to higher energies. This behaviour is explained as a total or partial “memory” during the optical transition for the expectation values of different terms of the electronic Hamiltonian, especially the electrostatic ones.