Embedded Cluster Calculations of the Electron Structure of the Ce3+ Impurity in Lu2SiO5 Crystals with Allowance for Crystal Lattice Relaxation and Polarization

Abstract

We present results of an investigation of the electron structure of the Ce3+ impurity in the Lu2SiO5 crystal with allowance for lattice polarization and relaxation. The calculations were performed by invoking an embedded cluster technique based on a synthesis of the scattered wave method and the molecular statics method. A discussion is provided of the effect that the amount of defect‐produced lattice distortion has on calculation results.

Investigating the luminescence properties as a function of activator concentration in single crystal cerium doped Lu2SiO5: Determination of the configuration coordinate model

“…%), medium (0.01 at. The energy separation of the excited state parabolas correspond reasonably well with calculated 5d crystal field split levels 28 for seven oxygen coordinated cerium in LSO ([CeO 7 ]); the measured values did not match well with the six oxygen coordinated cerium ([CeO 6 ]). %) samples are plotted in Fig.…”

“…6,8,28,29 Electron paramagnetic resonance spectroscopy measurements of LSO:Ce have also suggested cerium prefers the 7 coordinated site. Calculations of the cerium electronic structure suggest Ce1 is 7 oxygen coordinated and have found less energy is required for cerium to occupy the 7 coordinated site.…”

“…A two peak Gaussian fit was required for the low energy peak (labeled 1 and 2). 6,8,28,29 Kuznetsov et al 28 calculated the energy levels for cerium sitting in a true octahedral site and the energy levels for cerium sitting in the 6 and 7 coordinated Lu sites in LSO. Cooke et al 27 similarly reported that two Gaussian peaks where required for fitting the low energy peak of the absorption spectra of LSO:Ce at low temperatures.…”

“…For the middle and high concentrations' excitation spectra, two peaks did not accurately fit the broad low energy peak. Kuznetsov et al 28 suggested that the 5d k2 crystal field level for the seven oxygen-coordinated cerium site was degenerate. They proposed the second peak was due to Ce2 absorption.…”

“…%) samples are plotted in Fig. 28 For the excitation/emission values the 5d k2 has been assigned to the high energy peak for the two peak Gaussian fits of the low energy excitation peak (Fig. The sample-dependent values (peak positions, etc.)…”